hex-5-enyl butanoate

C10H18O2 — CID 551419

IUPAChex-5-enyl butanoate
SMILESC=CCCCCOC(=O)CCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3H,1,4-9H2,2H3
InChIKeyYLSXHHJLLXESHB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds7

About hex-5-enyl butanoate

hex-5-enyl butanoate (PubChem CID 551419) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hex-5-enyl butanoate.

Molecular Properties

Compound Namehex-5-enyl butanoate
PubChem CID551419
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehex-5-enyl butanoate
SMILESC=CCCCCOC(=O)CCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3H,1,4-9H2,2H3
InChIKeyYLSXHHJLLXESHB-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hex-5-enyl butanoate 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 hex-5-enyl butanoate?
The IUPAC name of hex-5-enyl butanoate (CID 551419) is hex-5-enyl butanoate.
What is the SMILES notation for hex-5-enyl butanoate?
The canonical SMILES for hex-5-enyl butanoate is C=CCCCCOC(=O)CCC.
What is the InChIKey of hex-5-enyl butanoate?
The InChIKey is YLSXHHJLLXESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3H,1,4-9H2,2H3.
What are the key properties of hex-5-enyl butanoate?
hex-5-enyl butanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl butanoate is sourced from PubChem (CID 551419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).