ethyl 3-acetyl-3-methylpent-4-enoate

C10H16O3 — CID 101440224

IUPACethyl 3-acetyl-3-methylpent-4-enoate
SMILESC=CC(C)(CC(=O)OCC)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-10(4,8(3)11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyXPLFXFSCKYTNCV-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About ethyl 3-acetyl-3-methylpent-4-enoate

ethyl 3-acetyl-3-methylpent-4-enoate (PubChem CID 101440224) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 3-acetyl-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-acetyl-3-methylpent-4-enoate
PubChem CID101440224
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 3-acetyl-3-methylpent-4-enoate
SMILESC=CC(C)(CC(=O)OCC)C(C)=O
InChIInChI=1S/C10H16O3/c1-5-10(4,8(3)11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyXPLFXFSCKYTNCV-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-acetyl-3-methylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Agn-PC-006jpm
CID 11311696
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Methyl 3,3-dimethylhex-5-enoate
CID 12676513
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
Ethyl 3,3-dimethylhex-5-enoate
CID 13119653
Ethyl 3-ethyl-3-methylpent-4-enoate
CID 20066183
Ethyl 2-ethyl-2-methylpent-4-enoate
CID 85943057
Ethyl 3,3-diethylpent-4-enoate
CID 129743003
Ethyl 3-tert-butyl-3-methylhex-5-enoate
CID 134916543
2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
CID 134988241

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-3-methylpent-4-enoate?
The IUPAC name of ethyl 3-acetyl-3-methylpent-4-enoate (CID 101440224) is ethyl 3-acetyl-3-methylpent-4-enoate.
What is the SMILES notation for ethyl 3-acetyl-3-methylpent-4-enoate?
The canonical SMILES for ethyl 3-acetyl-3-methylpent-4-enoate is C=CC(C)(CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 3-acetyl-3-methylpent-4-enoate?
The InChIKey is XPLFXFSCKYTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-10(4,8(3)11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 3-acetyl-3-methylpent-4-enoate?
ethyl 3-acetyl-3-methylpent-4-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-3-methylpent-4-enoate is sourced from PubChem (CID 101440224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).