ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate

C19H32O4 — CID 130238313

IUPACethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CC2(OCC)CCCCC2)CCCCC1
InChIInChI=1S/C19H32O4/c1-3-22-17(21)19(13-9-6-10-14-19)16(20)15-18(23-4-2)11-7-5-8-12-18/h3-15H2,1-2H3
InChIKeySFPCSGLDWIJBIZ-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.20
Rot. Bonds7

About ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate

ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate (PubChem CID 130238313) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
PubChem CID130238313
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)CC2(OCC)CCCCC2)CCCCC1
InChIInChI=1S/C19H32O4/c1-3-22-17(21)19(13-9-6-10-14-19)16(20)15-18(23-4-2)11-7-5-8-12-18/h3-15H2,1-2H3
InChIKeySFPCSGLDWIJBIZ-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
methyl 2-(1-ethoxycyclobutyl)acetate
CID 103272473
ethyl 1-(cyclohexylmethylcarbamoyl)cyclobutane-1-carboxylate
CID 175632090
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate (CID 130238313) is ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate is CCOC(=O)C1(C(=O)CC2(OCC)CCCCC2)CCCCC1.
What is the InChIKey of ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate?
The InChIKey is SFPCSGLDWIJBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-22-17(21)19(13-9-6-10-14-19)16(20)15-18(23-4-2)11-7-5-8-12-18/h3-15H2,1-2H3.
What are the key properties of ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate?
ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130238313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).