4-but-2-enoyloxycyclohexane-1-carboxylic acid

C11H16O4 — CID 67789284

IUPAC4-but-2-enoyloxycyclohexane-1-carboxylic acid
SMILESCC=CC(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h2-3,8-9H,4-7H2,1H3,(H,13,14)
InChIKeyVGPYDKFXRVWXFM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds3

About 4-but-2-enoyloxycyclohexane-1-carboxylic acid

4-but-2-enoyloxycyclohexane-1-carboxylic acid (PubChem CID 67789284) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-but-2-enoyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-but-2-enoyloxycyclohexane-1-carboxylic acid
PubChem CID67789284
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-but-2-enoyloxycyclohexane-1-carboxylic acid
SMILESCC=CC(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h2-3,8-9H,4-7H2,1H3,(H,13,14)
InChIKeyVGPYDKFXRVWXFM-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-2-enoyloxycyclohexane-1-carboxylic 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

(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658317
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658321
(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658323
(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658324
(4-methylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658326
(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658328
(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658330
4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 20098006
Ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20705511
4-(2-Methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
CID 23295551
(4-Hexylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate
CID 53682844
(4-Butylcyclohexyl) 4-but-2-enoyloxycyclohexane-1-carboxylate
CID 53688221

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-but-2-enoyloxycyclohexane-1-carboxylic acid (CID 67789284) is 4-but-2-enoyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-but-2-enoyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-but-2-enoyloxycyclohexane-1-carboxylic acid is CC=CC(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-but-2-enoyloxycyclohexane-1-carboxylic acid?
The InChIKey is VGPYDKFXRVWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h2-3,8-9H,4-7H2,1H3,(H,13,14).
What are the key properties of 4-but-2-enoyloxycyclohexane-1-carboxylic acid?
4-but-2-enoyloxycyclohexane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67789284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).