2,3-dimethoxycyclohexene-1-carboxylic acid

C9H14O4 — CID 150676182

IUPAC2,3-dimethoxycyclohexene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)CCCC1OC
InChIInChI=1S/C9H14O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyJGXZTNAIELXKAQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds3

About 2,3-dimethoxycyclohexene-1-carboxylic acid

2,3-dimethoxycyclohexene-1-carboxylic acid (PubChem CID 150676182) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,3-dimethoxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethoxycyclohexene-1-carboxylic acid
PubChem CID150676182
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,3-dimethoxycyclohexene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)CCCC1OC
InChIInChI=1S/C9H14O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyJGXZTNAIELXKAQ-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Methoxycarbonyl)cyclopent-1-ene-1-carboxylic acid
CID 11030260
Ethyl 2-hydroxycyclohex-1-ene-1-carboxylate
CID 54695815
InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h9H,2-5H2,1H
CID 54706345
Methyl 3-hydroxycyclohex-1-ene-1-carboxylate
CID 14874032
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
(1-Ethylpropoxy)-1-cyclohexene-1-carboxylic acid
CID 17894345
Methyl 4-fluoro-2-hydroxycyclohexene-1-carboxylate
CID 142438308
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
CID 14915699
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
CID 14924824
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
CID 14924825
3-Methoxycarboxycyclohexene
CID 129660988
Dihydroxy-undecyl-pyranone
CID 129860582

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxycyclohexene-1-carboxylic acid?
The IUPAC name of 2,3-dimethoxycyclohexene-1-carboxylic acid (CID 150676182) is 2,3-dimethoxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethoxycyclohexene-1-carboxylic acid?
The canonical SMILES for 2,3-dimethoxycyclohexene-1-carboxylic acid is COC1=C(C(=O)O)CCCC1OC.
What is the InChIKey of 2,3-dimethoxycyclohexene-1-carboxylic acid?
The InChIKey is JGXZTNAIELXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2,3-dimethoxycyclohexene-1-carboxylic acid?
2,3-dimethoxycyclohexene-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 150676182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).