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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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).