2-methylhexadecan-3-yl acetate

C19H38O2 — CID 23161382

IUPAC2-methylhexadecan-3-yl acetate
SMILESCCCCCCCCCCCCCC(OC(C)=O)C(C)C
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(17(2)3)21-18(4)20/h17,19H,5-16H2,1-4H3
InChIKeyXXSKYMWZUJXJLX-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.28
Rot. Bonds14

About 2-methylhexadecan-3-yl acetate

2-methylhexadecan-3-yl acetate (PubChem CID 23161382) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-methylhexadecan-3-yl acetate.

Molecular Properties

Compound Name2-methylhexadecan-3-yl acetate
PubChem CID23161382
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-methylhexadecan-3-yl acetate
SMILESCCCCCCCCCCCCCC(OC(C)=O)C(C)C
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(17(2)3)21-18(4)20/h17,19H,5-16H2,1-4H3
InChIKeyXXSKYMWZUJXJLX-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
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-methylhexadecan-3-yl acetate?
The IUPAC name of 2-methylhexadecan-3-yl acetate (CID 23161382) is 2-methylhexadecan-3-yl acetate.
What is the SMILES notation for 2-methylhexadecan-3-yl acetate?
The canonical SMILES for 2-methylhexadecan-3-yl acetate is CCCCCCCCCCCCCC(OC(C)=O)C(C)C.
What is the InChIKey of 2-methylhexadecan-3-yl acetate?
The InChIKey is XXSKYMWZUJXJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(17(2)3)21-18(4)20/h17,19H,5-16H2,1-4H3.
What are the key properties of 2-methylhexadecan-3-yl acetate?
2-methylhexadecan-3-yl acetate has a molecular weight of 298.51 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadecan-3-yl acetate is sourced from PubChem (CID 23161382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).