pent-1-enyl acetate

C7H12O2 — CID 53438372

IUPACpent-1-enyl acetate
SMILESCCCC=COC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h5-6H,3-4H2,1-2H3
InChIKeyXISWSMPYOFEMKE-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.86
Rot. Bonds3

About pent-1-enyl acetate

pent-1-enyl acetate (PubChem CID 53438372) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is pent-1-enyl acetate.

Molecular Properties

Compound Namepent-1-enyl acetate
PubChem CID53438372
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepent-1-enyl acetate
SMILESCCCC=COC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h5-6H,3-4H2,1-2H3
InChIKeyXISWSMPYOFEMKE-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pent-1-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Pentenyl acetate
CID 74096
1-Heptenyl acetate
CID 118827
3-Buten-1-ol, 1-acetate
CID 74095
Octen-1-ol, acetate
CID 5352540
1,3-Butadienyl acetate
CID 15195
1,3-Butadienyl acetate, (1E)-
CID 5363433
Hept-1-enyl acetate
CID 5463146
Octen-1-ol acetate
CID 520583
Hex-1-enyl acetate
CID 6438320
[(1E)-3-methylbuta-1,3-dienyl] acetate
CID 10920518
1-Hexen-1-ol, 1-acetate
CID 122966
Hex-1-enyl formate
CID 53738491

Frequently Asked Questions

What is the IUPAC name of pent-1-enyl acetate?
The IUPAC name of pent-1-enyl acetate (CID 53438372) is pent-1-enyl acetate.
What is the SMILES notation for pent-1-enyl acetate?
The canonical SMILES for pent-1-enyl acetate is CCCC=COC(C)=O.
What is the InChIKey of pent-1-enyl acetate?
The InChIKey is XISWSMPYOFEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h5-6H,3-4H2,1-2H3.
What are the key properties of pent-1-enyl acetate?
pent-1-enyl acetate has a molecular weight of 128.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-enyl acetate is sourced from PubChem (CID 53438372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).