butyl hex-2-enoate

C10H18O2 — CID 575426

IUPACbutyl hex-2-enoate
SMILESCCCC=CC(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyOPVSKLFHWQRZKR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About butyl hex-2-enoate

butyl hex-2-enoate (PubChem CID 575426) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butyl hex-2-enoate.

Molecular Properties

Compound Namebutyl hex-2-enoate
PubChem CID575426
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutyl hex-2-enoate
SMILESCCCC=CC(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3
InChIKeyOPVSKLFHWQRZKR-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl hex-2-enoate 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 hex-2-enoate?
The IUPAC name of butyl hex-2-enoate (CID 575426) is butyl hex-2-enoate.
What is the SMILES notation for butyl hex-2-enoate?
The canonical SMILES for butyl hex-2-enoate is CCCC=CC(=O)OCCCC.
What is the InChIKey of butyl hex-2-enoate?
The InChIKey is OPVSKLFHWQRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of butyl hex-2-enoate?
butyl hex-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hex-2-enoate is sourced from PubChem (CID 575426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).