2-methylbutyl dodecanoate

C17H34O2 — CID 550764

IUPAC2-methylbutyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C17H34O2/c1-4-6-7-8-9-10-11-12-13-14-17(18)19-15-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyFCRFJODFZFEXDE-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.50
Rot. Bonds13

About 2-methylbutyl dodecanoate

2-methylbutyl dodecanoate (PubChem CID 550764) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-methylbutyl dodecanoate.

Molecular Properties

Compound Name2-methylbutyl dodecanoate
PubChem CID550764
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name2-methylbutyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C17H34O2/c1-4-6-7-8-9-10-11-12-13-14-17(18)19-15-16(3)5-2/h16H,4-15H2,1-3H3
InChIKeyFCRFJODFZFEXDE-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'}

Analyze 2-methylbutyl dodecanoate 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 2-methylbutyl dodecanoate?
The IUPAC name of 2-methylbutyl dodecanoate (CID 550764) is 2-methylbutyl dodecanoate.
What is the SMILES notation for 2-methylbutyl dodecanoate?
The canonical SMILES for 2-methylbutyl dodecanoate is CCCCCCCCCCCC(=O)OCC(C)CC.
What is the InChIKey of 2-methylbutyl dodecanoate?
The InChIKey is FCRFJODFZFEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-6-7-8-9-10-11-12-13-14-17(18)19-15-16(3)5-2/h16H,4-15H2,1-3H3.
What are the key properties of 2-methylbutyl dodecanoate?
2-methylbutyl dodecanoate 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 2-methylbutyl dodecanoate is sourced from PubChem (CID 550764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).