ethyl 1-butylcyclohexane-1-carboxylate

C13H24O2 — CID 22016316

IUPACethyl 1-butylcyclohexane-1-carboxylate
SMILESCCCCC1(C(=O)OCC)CCCCC1
InChIInChI=1S/C13H24O2/c1-3-5-9-13(12(14)15-4-2)10-7-6-8-11-13/h3-11H2,1-2H3
InChIKeyDQOXCHJVURQBMB-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds5

About ethyl 1-butylcyclohexane-1-carboxylate

ethyl 1-butylcyclohexane-1-carboxylate (PubChem CID 22016316) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 1-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-butylcyclohexane-1-carboxylate
PubChem CID22016316
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 1-butylcyclohexane-1-carboxylate
SMILESCCCCC1(C(=O)OCC)CCCCC1
InChIInChI=1S/C13H24O2/c1-3-5-9-13(12(14)15-4-2)10-7-6-8-11-13/h3-11H2,1-2H3
InChIKeyDQOXCHJVURQBMB-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-(4-aminopentyl)cyclohexane-1-carboxylate
CID 143346476
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
1-butylcyclohexane-1-carboxamide
CID 57018178
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
chloromethyl 1-butylcyclopropane-1-carboxylate
CID 170994600
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
CID 147282892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-butylcyclohexane-1-carboxylate (CID 22016316) is ethyl 1-butylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-butylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-butylcyclohexane-1-carboxylate is CCCCC1(C(=O)OCC)CCCCC1.
What is the InChIKey of ethyl 1-butylcyclohexane-1-carboxylate?
The InChIKey is DQOXCHJVURQBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-9-13(12(14)15-4-2)10-7-6-8-11-13/h3-11H2,1-2H3.
What are the key properties of ethyl 1-butylcyclohexane-1-carboxylate?
ethyl 1-butylcyclohexane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 22016316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).