9-(hydroxymethyl)-2-methyloctadecanoic acid

C20H40O3 — CID 54108308

IUPAC9-(hydroxymethyl)-2-methyloctadecanoic acid
SMILESCCCCCCCCCC(CO)CCCCCCC(C)C(=O)O
InChIInChI=1S/C20H40O3/c1-3-4-5-6-7-8-12-15-19(17-21)16-13-10-9-11-14-18(2)20(22)23/h18-19,21H,3-17H2,1-2H3,(H,22,23)
InChIKeyNFHNTKSSUZIGEI-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.80
Rot. Bonds17

About 9-(hydroxymethyl)-2-methyloctadecanoic acid

9-(hydroxymethyl)-2-methyloctadecanoic acid (PubChem CID 54108308) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 9-(hydroxymethyl)-2-methyloctadecanoic acid.

Molecular Properties

Compound Name9-(hydroxymethyl)-2-methyloctadecanoic acid
PubChem CID54108308
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name9-(hydroxymethyl)-2-methyloctadecanoic acid
SMILESCCCCCCCCCC(CO)CCCCCCC(C)C(=O)O
InChIInChI=1S/C20H40O3/c1-3-4-5-6-7-8-12-15-19(17-21)16-13-10-9-11-14-18(2)20(22)23/h18-19,21H,3-17H2,1-2H3,(H,22,23)
InChIKeyNFHNTKSSUZIGEI-UHFFFAOYSA-N
XLogP5.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
2-octyldodecanoic acid;2-octyldodecan-1-ol
CID 175009989
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-pentyltridecan-1-ol
CID 19896300
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-nonylundecan-1-ol
CID 14397092

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-2-methyloctadecanoic acid?
The IUPAC name of 9-(hydroxymethyl)-2-methyloctadecanoic acid (CID 54108308) is 9-(hydroxymethyl)-2-methyloctadecanoic acid.
What is the SMILES notation for 9-(hydroxymethyl)-2-methyloctadecanoic acid?
The canonical SMILES for 9-(hydroxymethyl)-2-methyloctadecanoic acid is CCCCCCCCCC(CO)CCCCCCC(C)C(=O)O.
What is the InChIKey of 9-(hydroxymethyl)-2-methyloctadecanoic acid?
The InChIKey is NFHNTKSSUZIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-4-5-6-7-8-12-15-19(17-21)16-13-10-9-11-14-18(2)20(22)23/h18-19,21H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 9-(hydroxymethyl)-2-methyloctadecanoic acid?
9-(hydroxymethyl)-2-methyloctadecanoic acid has a molecular weight of 328.54 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-2-methyloctadecanoic acid is sourced from PubChem (CID 54108308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).