2-(3-hydroxypropyl)-16-methylheptadecanoic acid

C21H42O3 — CID 130475674

IUPAC2-(3-hydroxypropyl)-16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCC(CCCO)C(=O)O
InChIInChI=1S/C21H42O3/c1-19(2)15-12-10-8-6-4-3-5-7-9-11-13-16-20(21(23)24)17-14-18-22/h19-20,22H,3-18H2,1-2H3,(H,23,24)
InChIKeyOKBTUPIBAQDTQZ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.19
Rot. Bonds18

About 2-(3-hydroxypropyl)-16-methylheptadecanoic acid

2-(3-hydroxypropyl)-16-methylheptadecanoic acid (PubChem CID 130475674) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-16-methylheptadecanoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-16-methylheptadecanoic acid
PubChem CID130475674
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-(3-hydroxypropyl)-16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCC(CCCO)C(=O)O
InChIInChI=1S/C21H42O3/c1-19(2)15-12-10-8-6-4-3-5-7-9-11-13-16-20(21(23)24)17-14-18-22/h19-20,22H,3-18H2,1-2H3,(H,23,24)
InChIKeyOKBTUPIBAQDTQZ-UHFFFAOYSA-N
XLogP6.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.19
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

18-hydroxy-2-(6-methylheptyl)octadecanoic acid
CID 54382083
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543
2-(10-hydroxydecyl)icosanoic acid
CID 87534717
2,8-bis(6-methylheptyl)decanedioic acid
CID 57162444
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525
2-(5-methylhexyl)butanedioic acid
CID 174966499
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
2-(2-hydroxyethyl)tetradecanoic acid
CID 54117326
2-(2-hydroxyethyl)octadecanoic acid
CID 19915552
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-16-methylheptadecanoic acid?
The IUPAC name of 2-(3-hydroxypropyl)-16-methylheptadecanoic acid (CID 130475674) is 2-(3-hydroxypropyl)-16-methylheptadecanoic acid.
What is the SMILES notation for 2-(3-hydroxypropyl)-16-methylheptadecanoic acid?
The canonical SMILES for 2-(3-hydroxypropyl)-16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCC(CCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropyl)-16-methylheptadecanoic acid?
The InChIKey is OKBTUPIBAQDTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-19(2)15-12-10-8-6-4-3-5-7-9-11-13-16-20(21(23)24)17-14-18-22/h19-20,22H,3-18H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-hydroxypropyl)-16-methylheptadecanoic acid?
2-(3-hydroxypropyl)-16-methylheptadecanoic acid has a molecular weight of 342.56 g/mol, XLogP of 6.19, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-16-methylheptadecanoic acid is sourced from PubChem (CID 130475674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).