(3-acetyl-4-methylpent-3-enyl) acetate

C10H16O3 — CID 140995275

IUPAC(3-acetyl-4-methylpent-3-enyl) acetate
SMILESCC(=O)OCCC(C(C)=O)=C(C)C
InChIInChI=1S/C10H16O3/c1-7(2)10(8(3)11)5-6-13-9(4)12/h5-6H2,1-4H3
InChIKeyOJCWQDZWXWVZAS-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds4

About (3-acetyl-4-methylpent-3-enyl) acetate

(3-acetyl-4-methylpent-3-enyl) acetate (PubChem CID 140995275) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3-acetyl-4-methylpent-3-enyl) acetate.

Molecular Properties

Compound Name(3-acetyl-4-methylpent-3-enyl) acetate
PubChem CID140995275
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3-acetyl-4-methylpent-3-enyl) acetate
SMILESCC(=O)OCCC(C(C)=O)=C(C)C
InChIInChI=1S/C10H16O3/c1-7(2)10(8(3)11)5-6-13-9(4)12/h5-6H2,1-4H3
InChIKeyOJCWQDZWXWVZAS-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-methylpent-3-enyl) acetate?
The IUPAC name of (3-acetyl-4-methylpent-3-enyl) acetate (CID 140995275) is (3-acetyl-4-methylpent-3-enyl) acetate.
What is the SMILES notation for (3-acetyl-4-methylpent-3-enyl) acetate?
The canonical SMILES for (3-acetyl-4-methylpent-3-enyl) acetate is CC(=O)OCCC(C(C)=O)=C(C)C.
What is the InChIKey of (3-acetyl-4-methylpent-3-enyl) acetate?
The InChIKey is OJCWQDZWXWVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)10(8(3)11)5-6-13-9(4)12/h5-6H2,1-4H3.
What are the key properties of (3-acetyl-4-methylpent-3-enyl) acetate?
(3-acetyl-4-methylpent-3-enyl) acetate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-methylpent-3-enyl) acetate is sourced from PubChem (CID 140995275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).