2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid

C10H14O4 — CID 67483109

IUPAC2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CCC(C)C1
InChIInChI=1S/C10H14O4/c1-6-3-4-7(9(11)12)8(5-6)10(13)14-2/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyQDUSJLWFVIKOHX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds2

About 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid

2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid (PubChem CID 67483109) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid
PubChem CID67483109
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)CCC(C)C1
InChIInChI=1S/C10H14O4/c1-6-3-4-7(9(11)12)8(5-6)10(13)14-2/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyQDUSJLWFVIKOHX-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid
CID 70236803
2-chloro-5-methylcyclohexene-1-carboxylic acid
CID 43154595
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
4-methylcyclohexene-1,2-dicarbonyl bromide
CID 139716359
2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270834
methyl (1S,7R)-3-hydroxy-8,8-dimethylbicyclo[5.1.0]oct-3-ene-4-carboxylate
CID 54724526
4-hydroxycyclohexene-1,2-dicarboxylic acid
CID 21297077
3-methylcyclopentene-1,2-dicarboxylic acid
CID 4162485
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
7-methoxycarbonyl-2,3,5,6-tetrahydro-1H-pyrrolizine-1-carboxylic acid
CID 82394678
dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
CID 134356786
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid (CID 67483109) is 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid is COC(=O)C1=C(C(=O)O)CCC(C)C1.
What is the InChIKey of 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid?
The InChIKey is QDUSJLWFVIKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-3-4-7(9(11)12)8(5-6)10(13)14-2/h6H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid?
2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 67483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).