butyl hexanoate

C10H20O2 — CID 12294

IUPACbutyl hexanoate
SMILESCCCCCC(=O)OCCCC
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChIKeyRPRPDTXKGSIXMD-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds7

About butyl hexanoate

butyl hexanoate (PubChem CID 12294) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is butyl hexanoate.

Molecular Properties

Compound Namebutyl hexanoate
PubChem CID12294
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namebutyl hexanoate
SMILESCCCCCC(=O)OCCCC
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChIKeyRPRPDTXKGSIXMD-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl hexanoate 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 butyl hexanoate?
The IUPAC name of butyl hexanoate (CID 12294) is butyl hexanoate.
What is the SMILES notation for butyl hexanoate?
The canonical SMILES for butyl hexanoate is CCCCCC(=O)OCCCC.
What is the InChIKey of butyl hexanoate?
The InChIKey is RPRPDTXKGSIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3.
What are the key properties of butyl hexanoate?
butyl hexanoate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexanoate is sourced from PubChem (CID 12294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).