3IV

(11E)-hexadec-11-enoic acid

Created:	2021-07-06
Last modified:	2023-09-20

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1 entries where 3IV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	0

2D diagram of 3IV

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Chemical Component Summary
Name	(11E)-hexadec-11-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{E})-hexadec-11-enoic acid
Formula	C₁₆ H₃₀ O₂
Molecular Weight	254.408
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCCCCC\C=C\CCCC
SMILES	CACTVS	3.385	CCCCC=CCCCCCCCCCC(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCC=CCCCCCCCCCC(=O)O
Canonical SMILES	CACTVS	3.385	CCCC/C=C/CCCCCCCCCC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC/C=C/CCCCCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5+
InChIKey	InChI	1.03	JGMYDQCXGIMHLL-AATRIKPKSA-N

Related Resource References

Resource Name	Reference
PubChem	5312413

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