3,7-dimethylpentadecan-2-yl acetate

C19H38O2 — CID 11077394

IUPAC3,7-dimethylpentadecan-2-yl acetate
SMILESCCCCCCCCC(C)CCCC(C)C(C)OC(C)=O
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3
InChIKeyZFWYAIZIMZGTBY-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.13
Rot. Bonds13

About 3,7-dimethylpentadecan-2-yl acetate

3,7-dimethylpentadecan-2-yl acetate (PubChem CID 11077394) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 3,7-dimethylpentadecan-2-yl acetate.

Molecular Properties

Compound Name3,7-dimethylpentadecan-2-yl acetate
PubChem CID11077394
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name3,7-dimethylpentadecan-2-yl acetate
SMILESCCCCCCCCC(C)CCCC(C)C(C)OC(C)=O
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3
InChIKeyZFWYAIZIMZGTBY-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.13
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 3,7-dimethylpentadecan-2-yl acetate?
The IUPAC name of 3,7-dimethylpentadecan-2-yl acetate (CID 11077394) is 3,7-dimethylpentadecan-2-yl acetate.
What is the SMILES notation for 3,7-dimethylpentadecan-2-yl acetate?
The canonical SMILES for 3,7-dimethylpentadecan-2-yl acetate is CCCCCCCCC(C)CCCC(C)C(C)OC(C)=O.
What is the InChIKey of 3,7-dimethylpentadecan-2-yl acetate?
The InChIKey is ZFWYAIZIMZGTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)21-19(5)20/h16-18H,6-15H2,1-5H3.
What are the key properties of 3,7-dimethylpentadecan-2-yl acetate?
3,7-dimethylpentadecan-2-yl acetate has a molecular weight of 298.51 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylpentadecan-2-yl acetate is sourced from PubChem (CID 11077394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).