9-methylidene-8-oxoheptadecanoic acid

C18H32O3 — CID 163195811

IUPAC9-methylidene-8-oxoheptadecanoic acid
SMILESC=C(CCCCCCCC)C(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-10-13-16(2)17(19)14-11-8-9-12-15-18(20)21/h2-15H2,1H3,(H,20,21)
InChIKeyXZYXSUYSFIVWBK-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.29
Rot. Bonds15

About 9-methylidene-8-oxoheptadecanoic acid

9-methylidene-8-oxoheptadecanoic acid (PubChem CID 163195811) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 9-methylidene-8-oxoheptadecanoic acid.

Molecular Properties

Compound Name9-methylidene-8-oxoheptadecanoic acid
PubChem CID163195811
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name9-methylidene-8-oxoheptadecanoic acid
SMILESC=C(CCCCCCCC)C(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-10-13-16(2)17(19)14-11-8-9-12-15-18(20)21/h2-15H2,1H3,(H,20,21)
InChIKeyXZYXSUYSFIVWBK-UHFFFAOYSA-N
XLogP5.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-(Cyclopenten-1-yl)-11-oxo-undecanoic acid
CID 46214743
(E)-9-oxooctadec-10-enoic Acid
CID 6443258
10-methyl-9Z-octadecenoic acid
CID 13908548
28-Methyl-27-nonacosenoic acid
CID 85742837
9-octadecenoic acid, 8-oxo-, (9E)-
CID 637456
3-Methylenenonanoic acid
CID 118788
(E)-11-oxooctadec-12-enoic acid
CID 44543287
2-decyl acrylic Acid
CID 5282682
10-Methylene-octadecanoic acid
CID 5312340
12-oxo-10E-octadecenoic acid
CID 5312910
10-Oxo-trans-11-octadecenoic acid
CID 10308378
9-Oxooctadec-10-enoic acid
CID 188624

Frequently Asked Questions

What is the IUPAC name of 9-methylidene-8-oxoheptadecanoic acid?
The IUPAC name of 9-methylidene-8-oxoheptadecanoic acid (CID 163195811) is 9-methylidene-8-oxoheptadecanoic acid.
What is the SMILES notation for 9-methylidene-8-oxoheptadecanoic acid?
The canonical SMILES for 9-methylidene-8-oxoheptadecanoic acid is C=C(CCCCCCCC)C(=O)CCCCCCC(=O)O.
What is the InChIKey of 9-methylidene-8-oxoheptadecanoic acid?
The InChIKey is XZYXSUYSFIVWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-10-13-16(2)17(19)14-11-8-9-12-15-18(20)21/h2-15H2,1H3,(H,20,21).
What are the key properties of 9-methylidene-8-oxoheptadecanoic acid?
9-methylidene-8-oxoheptadecanoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylidene-8-oxoheptadecanoic acid is sourced from PubChem (CID 163195811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).