3-methyloctadec-9-enoic acid

C19H36O2 — CID 57233638

IUPAC3-methyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(C)CC(=O)O
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19(20)21/h10-11,18H,3-9,12-17H2,1-2H3,(H,20,21)
InChIKeyRDODLEJMNRRAQO-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.35
Rot. Bonds15

About 3-methyloctadec-9-enoic acid

3-methyloctadec-9-enoic acid (PubChem CID 57233638) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-methyloctadec-9-enoic acid.

Molecular Properties

Compound Name3-methyloctadec-9-enoic acid
PubChem CID57233638
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name3-methyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCC(C)CC(=O)O
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19(20)21/h10-11,18H,3-9,12-17H2,1-2H3,(H,20,21)
InChIKeyRDODLEJMNRRAQO-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methyloctanoic acid
CID 5312327
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
10-methyloctadec-6-enoic acid
CID 72542931
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
(Z)-19-methyltricos-9-enoic acid
CID 170905210
(E)-5-methyloctadec-9-enoic acid
CID 129219195
2-dodec-6-enylbutanedioic acid
CID 174779156

Frequently Asked Questions

What is the IUPAC name of 3-methyloctadec-9-enoic acid?
The IUPAC name of 3-methyloctadec-9-enoic acid (CID 57233638) is 3-methyloctadec-9-enoic acid.
What is the SMILES notation for 3-methyloctadec-9-enoic acid?
The canonical SMILES for 3-methyloctadec-9-enoic acid is CCCCCCCCC=CCCCCCC(C)CC(=O)O.
What is the InChIKey of 3-methyloctadec-9-enoic acid?
The InChIKey is RDODLEJMNRRAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19(20)21/h10-11,18H,3-9,12-17H2,1-2H3,(H,20,21).
What are the key properties of 3-methyloctadec-9-enoic acid?
3-methyloctadec-9-enoic acid has a molecular weight of 296.50 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctadec-9-enoic acid is sourced from PubChem (CID 57233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).