ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane

C23H46O3 — CID 161492948

IUPACethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane
SMILESC.CCC1(CO)CCC(C)CC1.CCOC(=O)C1(CC)CCC(C)CC1
InChIInChI=1S/C12H22O2.C10H20O.CH4/c1-4-12(11(13)14-5-2)8-6-10(3)7-9-12;1-3-10(8-11)6-4-9(2)5-7-10;/h10H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;1H4
InChIKeyWFVGCXTWHIRIMU-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.38
Rot. Bonds5

About ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane

ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane (PubChem CID 161492948) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane.

Molecular Properties

Compound Nameethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane
PubChem CID161492948
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Nameethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane
SMILESC.CCC1(CO)CCC(C)CC1.CCOC(=O)C1(CC)CCC(C)CC1
InChIInChI=1S/C12H22O2.C10H20O.CH4/c1-4-12(11(13)14-5-2)8-6-10(3)7-9-12;1-3-10(8-11)6-4-9(2)5-7-10;/h10H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;1H4
InChIKeyWFVGCXTWHIRIMU-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane with MolForge

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Related Compounds

ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127
[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid
CID 118383258
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
ethyl 4-ethylpiperidin-1-ium-4-carboxylate
CID 86307047
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442863
ethyl 2-ethyl-5-methyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 79298034
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate
CID 134351001
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane?
The IUPAC name of ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane (CID 161492948) is ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane.
What is the SMILES notation for ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane?
The canonical SMILES for ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane is C.CCC1(CO)CCC(C)CC1.CCOC(=O)C1(CC)CCC(C)CC1.
What is the InChIKey of ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane?
The InChIKey is WFVGCXTWHIRIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H20O.CH4/c1-4-12(11(13)14-5-2)8-6-10(3)7-9-12;1-3-10(8-11)6-4-9(2)5-7-10;/h10H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;1H4.
What are the key properties of ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane?
ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane has a molecular weight of 370.62 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-methylcyclohexane-1-carboxylate;(1-ethyl-4-methylcyclohexyl)methanol;methane is sourced from PubChem (CID 161492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).