hex-1-enyl pentanoate

C11H20O2 — CID 71406771

IUPAChex-1-enyl pentanoate
SMILESCCCCC=COC(=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyQVSWHXAMEIASBU-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.42
Rot. Bonds7

About hex-1-enyl pentanoate

hex-1-enyl pentanoate (PubChem CID 71406771) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-1-enyl pentanoate.

Molecular Properties

Compound Namehex-1-enyl pentanoate
PubChem CID71406771
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-1-enyl pentanoate
SMILESCCCCC=COC(=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyQVSWHXAMEIASBU-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-enyl pentanoate?
The IUPAC name of hex-1-enyl pentanoate (CID 71406771) is hex-1-enyl pentanoate.
What is the SMILES notation for hex-1-enyl pentanoate?
The canonical SMILES for hex-1-enyl pentanoate is CCCCC=COC(=O)CCCC.
What is the InChIKey of hex-1-enyl pentanoate?
The InChIKey is QVSWHXAMEIASBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of hex-1-enyl pentanoate?
hex-1-enyl pentanoate has a molecular weight of 184.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl pentanoate is sourced from PubChem (CID 71406771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).