(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid

C24H42O3 — CID 87998455

IUPAC(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid
SMILESCCCCCC/C=C(/CCCCCCCCC/C=C\C=O)CCCC(=O)O
InChIInChI=1S/C24H42O3/c1-2-3-4-11-14-18-23(20-17-21-24(26)27)19-15-12-9-7-5-6-8-10-13-16-22-25/h13,16,18,22H,2-12,14-15,17,19-21H2,1H3,(H,26,27)/b16-13-,23-18-
InChIKeySMCBZIKBUVTZNU-WOHLPDRNSA-N
MW378.60 g/mol
LogP7.40
Rot. Bonds20

About (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid

(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid (PubChem CID 87998455) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid.

Molecular Properties

Compound Name(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid
PubChem CID87998455
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid
SMILESCCCCCC/C=C(/CCCCCCCCC/C=C\C=O)CCCC(=O)O
InChIInChI=1S/C24H42O3/c1-2-3-4-11-14-18-23(20-17-21-24(26)27)19-15-12-9-7-5-6-8-10-13-16-22-25/h13,16,18,22H,2-12,14-15,17,19-21H2,1H3,(H,26,27)/b16-13-,23-18-
InChIKeySMCBZIKBUVTZNU-WOHLPDRNSA-N
XLogP7.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54255221
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(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
CID 172824582
(Z)-11-oxoundec-9-enoic acid
CID 58659712
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CID 161435460
copper;(Z)-docos-13-enoic acid
CID 174615859
9-pentyltetradeca-6,8-dienoic acid
CID 123536304
icosa-8,10,14-trienoic acid
CID 162425913
pentadeca-5,7-dienoic acid
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copper;iron;(Z)-octadec-9-enoic acid
CID 174924347

Frequently Asked Questions

What is the IUPAC name of (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid?
The IUPAC name of (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid (CID 87998455) is (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid.
What is the SMILES notation for (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid?
The canonical SMILES for (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid is CCCCCC/C=C(/CCCCCCCCC/C=C\C=O)CCCC(=O)O.
What is the InChIKey of (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid?
The InChIKey is SMCBZIKBUVTZNU-WOHLPDRNSA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-11-14-18-23(20-17-21-24(26)27)19-15-12-9-7-5-6-8-10-13-16-22-25/h13,16,18,22H,2-12,14-15,17,19-21H2,1H3,(H,26,27)/b16-13-,23-18-.
What are the key properties of (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid?
(Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid has a molecular weight of 378.60 g/mol, XLogP of 7.40, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5Z)-5-heptylidene-17-oxoheptadec-15-enoic acid is sourced from PubChem (CID 87998455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).