4-butanoyloxy-3,4-dimethylpent-2-enoic acid

C11H18O4 — CID 54542572

IUPAC4-butanoyloxy-3,4-dimethylpent-2-enoic acid
SMILESCCCC(=O)OC(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C11H18O4/c1-5-6-10(14)15-11(3,4)8(2)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyZEGPKVRBWHJLLI-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.14
Rot. Bonds5

About 4-butanoyloxy-3,4-dimethylpent-2-enoic acid

4-butanoyloxy-3,4-dimethylpent-2-enoic acid (PubChem CID 54542572) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-butanoyloxy-3,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name4-butanoyloxy-3,4-dimethylpent-2-enoic acid
PubChem CID54542572
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-butanoyloxy-3,4-dimethylpent-2-enoic acid
SMILESCCCC(=O)OC(C)(C)C(C)=CC(=O)O
InChIInChI=1S/C11H18O4/c1-5-6-10(14)15-11(3,4)8(2)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyZEGPKVRBWHJLLI-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butanoyloxy-3,4-dimethylpent-2-enoic acid 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

2-sulfanylpropan-2-yl butanoate
CID 142081562
2,2-dimethylpropyl 2-butanoyloxy-2-methylpropanoate
CID 163209297
(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
3,4,4-trimethylpentadec-2-enoic acid
CID 54316493
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
3-ethyloctan-3-yl butanoate
CID 154020166
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
3-acetyloxy-2-butanoyloxy-2-methyl-3-propanoyloxypropanoic acid
CID 151981787
3-butanoyloxy-2,2-dimethylpropanoic acid
CID 54315493
(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
CID 90303605
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of 4-butanoyloxy-3,4-dimethylpent-2-enoic acid?
The IUPAC name of 4-butanoyloxy-3,4-dimethylpent-2-enoic acid (CID 54542572) is 4-butanoyloxy-3,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 4-butanoyloxy-3,4-dimethylpent-2-enoic acid?
The canonical SMILES for 4-butanoyloxy-3,4-dimethylpent-2-enoic acid is CCCC(=O)OC(C)(C)C(C)=CC(=O)O.
What is the InChIKey of 4-butanoyloxy-3,4-dimethylpent-2-enoic acid?
The InChIKey is ZEGPKVRBWHJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-10(14)15-11(3,4)8(2)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-butanoyloxy-3,4-dimethylpent-2-enoic acid?
4-butanoyloxy-3,4-dimethylpent-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyloxy-3,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 54542572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).