2-acetyloxypent-4-enyl acetate

C9H14O4 — CID 162358766

IUPAC2-acetyloxypent-4-enyl acetate
SMILESC=CCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-4-5-9(13-8(3)11)6-12-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyCJMHWNPPLKVLRE-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About 2-acetyloxypent-4-enyl acetate

2-acetyloxypent-4-enyl acetate (PubChem CID 162358766) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-acetyloxypent-4-enyl acetate.

Molecular Properties

Compound Name2-acetyloxypent-4-enyl acetate
PubChem CID162358766
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-acetyloxypent-4-enyl acetate
SMILESC=CCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-4-5-9(13-8(3)11)6-12-7(2)10/h4,9H,1,5-6H2,2-3H3
InChIKeyCJMHWNPPLKVLRE-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-acetyloxypent-4-enyl acetate?
The IUPAC name of 2-acetyloxypent-4-enyl acetate (CID 162358766) is 2-acetyloxypent-4-enyl acetate.
What is the SMILES notation for 2-acetyloxypent-4-enyl acetate?
The canonical SMILES for 2-acetyloxypent-4-enyl acetate is C=CCC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2-acetyloxypent-4-enyl acetate?
The InChIKey is CJMHWNPPLKVLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-9(13-8(3)11)6-12-7(2)10/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 2-acetyloxypent-4-enyl acetate?
2-acetyloxypent-4-enyl acetate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypent-4-enyl acetate is sourced from PubChem (CID 162358766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).