penta-1,4-dien-3-yl acetate

C7H10O2 — CID 538232

IUPACpenta-1,4-dien-3-yl acetate
SMILESC=CC(C=C)OC(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5-2)9-6(3)8/h4-5,7H,1-2H2,3H3
InChIKeyFFCBPQDLWBMDJX-UHFFFAOYSA-N
MW126.16 g/mol
LogP1.29
Rot. Bonds3

About penta-1,4-dien-3-yl acetate

penta-1,4-dien-3-yl acetate (PubChem CID 538232) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is penta-1,4-dien-3-yl acetate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl acetate
PubChem CID538232
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Namepenta-1,4-dien-3-yl acetate
SMILESC=CC(C=C)OC(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(5-2)9-6(3)8/h4-5,7H,1-2H2,3H3
InChIKeyFFCBPQDLWBMDJX-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.29
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 penta-1,4-dien-3-yl acetate?
The IUPAC name of penta-1,4-dien-3-yl acetate (CID 538232) is penta-1,4-dien-3-yl acetate.
What is the SMILES notation for penta-1,4-dien-3-yl acetate?
The canonical SMILES for penta-1,4-dien-3-yl acetate is C=CC(C=C)OC(C)=O.
What is the InChIKey of penta-1,4-dien-3-yl acetate?
The InChIKey is FFCBPQDLWBMDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(5-2)9-6(3)8/h4-5,7H,1-2H2,3H3.
What are the key properties of penta-1,4-dien-3-yl acetate?
penta-1,4-dien-3-yl acetate has a molecular weight of 126.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl acetate is sourced from PubChem (CID 538232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).