hex-5-enyl pentanoate

C11H20O2 — CID 549105

IUPAChex-5-enyl pentanoate
SMILESC=CCCCCOC(=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3H,1,4-10H2,2H3
InChIKeyVREUDQLCZTZWQX-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About hex-5-enyl pentanoate

hex-5-enyl pentanoate (PubChem CID 549105) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-5-enyl pentanoate.

Molecular Properties

Compound Namehex-5-enyl pentanoate
PubChem CID549105
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-5-enyl pentanoate
SMILESC=CCCCCOC(=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3H,1,4-10H2,2H3
InChIKeyVREUDQLCZTZWQX-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
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 pentanoate 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 pentanoate?
The IUPAC name of hex-5-enyl pentanoate (CID 549105) is hex-5-enyl pentanoate.
What is the SMILES notation for hex-5-enyl pentanoate?
The canonical SMILES for hex-5-enyl pentanoate is C=CCCCCOC(=O)CCCC.
What is the InChIKey of hex-5-enyl pentanoate?
The InChIKey is VREUDQLCZTZWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3H,1,4-10H2,2H3.
What are the key properties of hex-5-enyl pentanoate?
hex-5-enyl pentanoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl pentanoate is sourced from PubChem (CID 549105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).