pent-3-enyl acetate

C7H12O2 — CID 54089070

IUPACpent-3-enyl acetate
SMILESCC=CCCOC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3-4H,5-6H2,1-2H3
InChIKeyMSOPZDSMYQRTCD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds3

About pent-3-enyl acetate

pent-3-enyl acetate (PubChem CID 54089070) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is pent-3-enyl acetate.

Molecular Properties

Compound Namepent-3-enyl acetate
PubChem CID54089070
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepent-3-enyl acetate
SMILESCC=CCCOC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3-4H,5-6H2,1-2H3
InChIKeyMSOPZDSMYQRTCD-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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'}

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Related Compounds

tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
pent-3-enyl hydrogen carbonate
CID 54464820
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
[(E)-pent-3-enyl] (E)-hex-4-enoate
CID 155647777
pent-3-enyl 3-oxobutanoate
CID 54469402
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
[(3Z,14Z)-octadeca-3,14-dienyl] acetate
CID 5363264
methyl 6-acetyloxyhex-3-enoate
CID 76641909
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570

Frequently Asked Questions

What is the IUPAC name of pent-3-enyl acetate?
The IUPAC name of pent-3-enyl acetate (CID 54089070) is pent-3-enyl acetate.
What is the SMILES notation for pent-3-enyl acetate?
The canonical SMILES for pent-3-enyl acetate is CC=CCCOC(C)=O.
What is the InChIKey of pent-3-enyl acetate?
The InChIKey is MSOPZDSMYQRTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3-4H,5-6H2,1-2H3.
What are the key properties of pent-3-enyl acetate?
pent-3-enyl acetate has a molecular weight of 128.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enyl acetate is sourced from PubChem (CID 54089070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).