ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate

C13H22O3 — CID 58230019

IUPACethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(CCOC)(C(=O)OCC)CC1
InChIInChI=1S/C13H22O3/c1-4-16-12(14)13(9-10-15-3)7-5-11(2)6-8-13/h2,4-10H2,1,3H3
InChIKeyOCNMELSHKNHILV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds5

About ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate

ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate (PubChem CID 58230019) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate
PubChem CID58230019
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(CCOC)(C(=O)OCC)CC1
InChIInChI=1S/C13H22O3/c1-4-16-12(14)13(9-10-15-3)7-5-11(2)6-8-13/h2,4-10H2,1,3H3
InChIKeyOCNMELSHKNHILV-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate 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 4-(2-methoxyethyl)piperidine-4-carboxylate
CID 56753969
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42567082
ethyl 4-(2-methoxyethoxymethyl)piperidine-4-carboxylate
CID 70869304
ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42096266
ethyl 4-(2-methoxyethyl)-1-[(3S)-3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylate
CID 25461112
ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 42518725
ethyl 1-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 45223738
1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 66023970
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
(1R)-3-methylidene-1-propylcyclopentane-1-carboxylic acid
CID 124673165
ethyl 1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45208197

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate (CID 58230019) is ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(CCOC)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is OCNMELSHKNHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-16-12(14)13(9-10-15-3)7-5-11(2)6-8-13/h2,4-10H2,1,3H3.
What are the key properties of ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate?
ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyethyl)-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 58230019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).