hex-2-enyl acetate

C8H14O2 — CID 17243

IUPAChex-2-enyl acetate
SMILESCCCC=CCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3
InChIKeyHRHOWZHRCRZVCU-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds4

About hex-2-enyl acetate

hex-2-enyl acetate (PubChem CID 17243) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is hex-2-enyl acetate.

Molecular Properties

Compound Namehex-2-enyl acetate
PubChem CID17243
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namehex-2-enyl acetate
SMILESCCCC=CCOC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3
InChIKeyHRHOWZHRCRZVCU-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-2-enyl acetate?
The IUPAC name of hex-2-enyl acetate (CID 17243) is hex-2-enyl acetate.
What is the SMILES notation for hex-2-enyl acetate?
The canonical SMILES for hex-2-enyl acetate is CCCC=CCOC(C)=O.
What is the InChIKey of hex-2-enyl acetate?
The InChIKey is HRHOWZHRCRZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3.
What are the key properties of hex-2-enyl acetate?
hex-2-enyl acetate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl acetate is sourced from PubChem (CID 17243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).