12-hex-1-ynoxyoctadec-9-enoic acid

C24H42O3 — CID 174877804

IUPAC12-hex-1-ynoxyoctadec-9-enoic acid
SMILESCCCCC#COC(CC=CCCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C24H42O3/c1-3-5-7-15-19-23(27-22-18-8-6-4-2)20-16-13-11-9-10-12-14-17-21-24(25)26/h13,16,23H,3-12,14-15,17,19-21H2,1-2H3,(H,25,26)
InChIKeyOQVBKFZFSOSLIV-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.25
Rot. Bonds18

About 12-hex-1-ynoxyoctadec-9-enoic acid

12-hex-1-ynoxyoctadec-9-enoic acid (PubChem CID 174877804) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 12-hex-1-ynoxyoctadec-9-enoic acid.

Molecular Properties

Compound Name12-hex-1-ynoxyoctadec-9-enoic acid
PubChem CID174877804
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name12-hex-1-ynoxyoctadec-9-enoic acid
SMILESCCCCC#COC(CC=CCCCCCCCC(=O)O)CCCCCC
InChIInChI=1S/C24H42O3/c1-3-5-7-15-19-23(27-22-18-8-6-4-2)20-16-13-11-9-10-12-14-17-21-24(25)26/h13,16,23H,3-12,14-15,17,19-21H2,1-2H3,(H,25,26)
InChIKeyOQVBKFZFSOSLIV-UHFFFAOYSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
(E,12R)-12-sulfooxyoctadec-9-enoic acid
CID 6540476
17-carboxyheptadec-9-en-7-yl sulfite
CID 91325884
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
6-[(Z)-tetracos-15-enoyl]oxytetracosanoic acid
CID 134762750
7-[(Z)-tetracos-15-enoyl]oxyoctadecanoic acid
CID 134743612
6-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
CID 131819635

Frequently Asked Questions

What is the IUPAC name of 12-hex-1-ynoxyoctadec-9-enoic acid?
The IUPAC name of 12-hex-1-ynoxyoctadec-9-enoic acid (CID 174877804) is 12-hex-1-ynoxyoctadec-9-enoic acid.
What is the SMILES notation for 12-hex-1-ynoxyoctadec-9-enoic acid?
The canonical SMILES for 12-hex-1-ynoxyoctadec-9-enoic acid is CCCCC#COC(CC=CCCCCCCCC(=O)O)CCCCCC.
What is the InChIKey of 12-hex-1-ynoxyoctadec-9-enoic acid?
The InChIKey is OQVBKFZFSOSLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-5-7-15-19-23(27-22-18-8-6-4-2)20-16-13-11-9-10-12-14-17-21-24(25)26/h13,16,23H,3-12,14-15,17,19-21H2,1-2H3,(H,25,26).
What are the key properties of 12-hex-1-ynoxyoctadec-9-enoic acid?
12-hex-1-ynoxyoctadec-9-enoic acid has a molecular weight of 378.60 g/mol, XLogP of 7.25, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hex-1-ynoxyoctadec-9-enoic acid is sourced from PubChem (CID 174877804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).