(4-methyl-3-oxopent-4-enyl) butanoate

C10H16O3 — CID 170015933

IUPAC(4-methyl-3-oxopent-4-enyl) butanoate
SMILESC=C(C)C(=O)CCOC(=O)CCC
InChIInChI=1S/C10H16O3/c1-4-5-10(12)13-7-6-9(11)8(2)3/h2,4-7H2,1,3H3
InChIKeyZEBQOINQTJJEFZ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) butanoate

(4-methyl-3-oxopent-4-enyl) butanoate (PubChem CID 170015933) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) butanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) butanoate
PubChem CID170015933
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4-methyl-3-oxopent-4-enyl) butanoate
SMILESC=C(C)C(=O)CCOC(=O)CCC
InChIInChI=1S/C10H16O3/c1-4-5-10(12)13-7-6-9(11)8(2)3/h2,4-7H2,1,3H3
InChIKeyZEBQOINQTJJEFZ-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze (4-methyl-3-oxopent-4-enyl) butanoate 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

(4-methyl-3-oxopent-4-enyl) carbamate
CID 137378458
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-butanoyloxyethyl butanoate;methane
CID 161018761
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
methane;propyl butanoate
CID 157187060
3-butanoyloxypropanoic acid;ethane
CID 159299960
(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate
CID 91164062
pentyl butanoate
CID 10890
2-carboxyoxyethyl butanoate
CID 140975603
butan-1-amine;2-methylhex-1-en-3-one
CID 143745185
amino butanoate;2-methylprop-2-enoic acid
CID 174862062
[1-[2-(4-methyl-3-oxopent-4-enoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158277052

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) butanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) butanoate (CID 170015933) is (4-methyl-3-oxopent-4-enyl) butanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) butanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) butanoate is C=C(C)C(=O)CCOC(=O)CCC.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) butanoate?
The InChIKey is ZEBQOINQTJJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-10(12)13-7-6-9(11)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) butanoate?
(4-methyl-3-oxopent-4-enyl) butanoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) butanoate is sourced from PubChem (CID 170015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).