12-methyltetradecyl acetate

C17H34O2 — CID 11448616

IUPAC12-methyltetradecyl acetate
SMILESCCC(C)CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3
InChIKeySFSSSWKTUWDGQW-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.50
Rot. Bonds13

About 12-methyltetradecyl acetate

12-methyltetradecyl acetate (PubChem CID 11448616) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 12-methyltetradecyl acetate.

Molecular Properties

Compound Name12-methyltetradecyl acetate
PubChem CID11448616
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name12-methyltetradecyl acetate
SMILESCCC(C)CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3
InChIKeySFSSSWKTUWDGQW-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.50
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 12-methyltetradecyl acetate?
The IUPAC name of 12-methyltetradecyl acetate (CID 11448616) is 12-methyltetradecyl acetate.
What is the SMILES notation for 12-methyltetradecyl acetate?
The canonical SMILES for 12-methyltetradecyl acetate is CCC(C)CCCCCCCCCCCOC(C)=O.
What is the InChIKey of 12-methyltetradecyl acetate?
The InChIKey is SFSSSWKTUWDGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-19-17(3)18/h16H,4-15H2,1-3H3.
What are the key properties of 12-methyltetradecyl acetate?
12-methyltetradecyl acetate has a molecular weight of 270.46 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltetradecyl acetate is sourced from PubChem (CID 11448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).