pent-1-en-3-yl acetate

C7H12O2 — CID 530323

IUPACpent-1-en-3-yl acetate
SMILESC=CC(CC)OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(5-2)9-6(3)8/h4,7H,1,5H2,2-3H3
InChIKeyMRLKTTBPWZXARX-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds3

About pent-1-en-3-yl acetate

pent-1-en-3-yl acetate (PubChem CID 530323) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is pent-1-en-3-yl acetate.

Molecular Properties

Compound Namepent-1-en-3-yl acetate
PubChem CID530323
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namepent-1-en-3-yl acetate
SMILESC=CC(CC)OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(5-2)9-6(3)8/h4,7H,1,5H2,2-3H3
InChIKeyMRLKTTBPWZXARX-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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 pent-1-en-3-yl acetate?
The IUPAC name of pent-1-en-3-yl acetate (CID 530323) is pent-1-en-3-yl acetate.
What is the SMILES notation for pent-1-en-3-yl acetate?
The canonical SMILES for pent-1-en-3-yl acetate is C=CC(CC)OC(C)=O.
What is the InChIKey of pent-1-en-3-yl acetate?
The InChIKey is MRLKTTBPWZXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(5-2)9-6(3)8/h4,7H,1,5H2,2-3H3.
What are the key properties of pent-1-en-3-yl acetate?
pent-1-en-3-yl acetate has a molecular weight of 128.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-yl acetate is sourced from PubChem (CID 530323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).