ethyl 2-(1-hydroxycyclohexyl)but-3-enoate

C12H20O3 — CID 10242289

IUPACethyl 2-(1-hydroxycyclohexyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3
InChIKeyKLXGSTPVFORRSI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-(1-hydroxycyclohexyl)but-3-enoate

ethyl 2-(1-hydroxycyclohexyl)but-3-enoate (PubChem CID 10242289) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-(1-hydroxycyclohexyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxycyclohexyl)but-3-enoate
PubChem CID10242289
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-(1-hydroxycyclohexyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3
InChIKeyKLXGSTPVFORRSI-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-hydroxycyclohexyl)but-3-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 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
tert-butyl 2-[(1R,2S,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043097
tert-butyl 2-[(1R,2R,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043102
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
Cyclohexanecarboxylic acid, 2-oxo-3-(2-propenyl)-, ethyl ester
CID 11413164
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
2-(1-Hydroxy-1-cyclohexyl)-10-undecenoic acid
CID 13072547
(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid
CID 13467786
Ethyl 3-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 14611061
Methyl 2-cyclohexyl-2-hydroxypent-4-enoate
CID 23655645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
The IUPAC name of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate (CID 10242289) is ethyl 2-(1-hydroxycyclohexyl)but-3-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
The canonical SMILES for ethyl 2-(1-hydroxycyclohexyl)but-3-enoate is C=CC(C(=O)OCC)C1(O)CCCCC1.
What is the InChIKey of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
The InChIKey is KLXGSTPVFORRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3.
What are the key properties of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
ethyl 2-(1-hydroxycyclohexyl)but-3-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxycyclohexyl)but-3-enoate is sourced from PubChem (CID 10242289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).