2-methoxy-13-methylpentadecanoic acid

C17H34O3 — CID 87754186

IUPAC2-methoxy-13-methylpentadecanoic acid
SMILESCCC(C)CCCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C17H34O3/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(20-3)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)
InChIKeyPJVCEVSOLIMCNI-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.03
Rot. Bonds14

About 2-methoxy-13-methylpentadecanoic acid

2-methoxy-13-methylpentadecanoic acid (PubChem CID 87754186) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-methoxy-13-methylpentadecanoic acid.

Molecular Properties

Compound Name2-methoxy-13-methylpentadecanoic acid
PubChem CID87754186
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name2-methoxy-13-methylpentadecanoic acid
SMILESCCC(C)CCCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C17H34O3/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(20-3)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)
InChIKeyPJVCEVSOLIMCNI-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-13-methylpentadecanoic acid?
The IUPAC name of 2-methoxy-13-methylpentadecanoic acid (CID 87754186) is 2-methoxy-13-methylpentadecanoic acid.
What is the SMILES notation for 2-methoxy-13-methylpentadecanoic acid?
The canonical SMILES for 2-methoxy-13-methylpentadecanoic acid is CCC(C)CCCCCCCCCCC(OC)C(=O)O.
What is the InChIKey of 2-methoxy-13-methylpentadecanoic acid?
The InChIKey is PJVCEVSOLIMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(20-3)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19).
What are the key properties of 2-methoxy-13-methylpentadecanoic acid?
2-methoxy-13-methylpentadecanoic acid has a molecular weight of 286.46 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-13-methylpentadecanoic acid is sourced from PubChem (CID 87754186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).