2-hydroxy-2-methylheptadecanoic acid

C18H36O3 — CID 19591844

IUPAC2-hydroxy-2-methylheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(C)(O)C(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,21)17(19)20/h21H,3-16H2,1-2H3,(H,19,20)
InChIKeyLBAHEANOUUMWLI-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.30
Rot. Bonds15

About 2-hydroxy-2-methylheptadecanoic acid

2-hydroxy-2-methylheptadecanoic acid (PubChem CID 19591844) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2-hydroxy-2-methylheptadecanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methylheptadecanoic acid
PubChem CID19591844
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2-hydroxy-2-methylheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(C)(O)C(=O)O
InChIInChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,21)17(19)20/h21H,3-16H2,1-2H3,(H,19,20)
InChIKeyLBAHEANOUUMWLI-UHFFFAOYSA-N
XLogP5.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.30
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

(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
CID 174546092
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2,2-dimethyldocosanoic acid
CID 23471202
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2-heptyl-2-methylpropanedioic acid
CID 89147986
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2-decyl-2-methylicosanoic acid
CID 174997379
1,3-dihydroxy-3-methylnonan-2-one
CID 13486012

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylheptadecanoic acid?
The IUPAC name of 2-hydroxy-2-methylheptadecanoic acid (CID 19591844) is 2-hydroxy-2-methylheptadecanoic acid.
What is the SMILES notation for 2-hydroxy-2-methylheptadecanoic acid?
The canonical SMILES for 2-hydroxy-2-methylheptadecanoic acid is CCCCCCCCCCCCCCCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methylheptadecanoic acid?
The InChIKey is LBAHEANOUUMWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,21)17(19)20/h21H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-2-methylheptadecanoic acid?
2-hydroxy-2-methylheptadecanoic acid has a molecular weight of 300.48 g/mol, XLogP of 5.30, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylheptadecanoic acid is sourced from PubChem (CID 19591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).