3,7,11-trimethyltridecan-2-yl propanoate

C19H38O2 — CID 78391167

IUPAC3,7,11-trimethyltridecan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)CCCC(C)CCCC(C)CC
InChIInChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3
InChIKeyGBBQVFQZYPKTFV-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.99
Rot. Bonds12

About 3,7,11-trimethyltridecan-2-yl propanoate

3,7,11-trimethyltridecan-2-yl propanoate (PubChem CID 78391167) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 3,7,11-trimethyltridecan-2-yl propanoate.

Molecular Properties

Compound Name3,7,11-trimethyltridecan-2-yl propanoate
PubChem CID78391167
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name3,7,11-trimethyltridecan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)CCCC(C)CCCC(C)CC
InChIInChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3
InChIKeyGBBQVFQZYPKTFV-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,7,11-trimethyltridecan-2-yl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyltridecan-2-yl propanoate?
The IUPAC name of 3,7,11-trimethyltridecan-2-yl propanoate (CID 78391167) is 3,7,11-trimethyltridecan-2-yl propanoate.
What is the SMILES notation for 3,7,11-trimethyltridecan-2-yl propanoate?
The canonical SMILES for 3,7,11-trimethyltridecan-2-yl propanoate is CCC(=O)OC(C)C(C)CCCC(C)CCCC(C)CC.
What is the InChIKey of 3,7,11-trimethyltridecan-2-yl propanoate?
The InChIKey is GBBQVFQZYPKTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-7-15(3)11-9-12-16(4)13-10-14-17(5)18(6)21-19(20)8-2/h15-18H,7-14H2,1-6H3.
What are the key properties of 3,7,11-trimethyltridecan-2-yl propanoate?
3,7,11-trimethyltridecan-2-yl propanoate has a molecular weight of 298.51 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyltridecan-2-yl propanoate is sourced from PubChem (CID 78391167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).