1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid

C16H22O4 — CID 117446124

IUPAC1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C)c(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C16H22O4/c1-11-7-8-12(19-2)14(20-3)13(11)16(15(17)18)9-5-4-6-10-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyUJEHPGBZZMFVEW-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.30
Rot. Bonds4

About 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid

1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117446124) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117446124
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C)c(C2(C(=O)O)CCCCC2)c1OC
InChIInChI=1S/C16H22O4/c1-11-7-8-12(19-2)14(20-3)13(11)16(15(17)18)9-5-4-6-10-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyUJEHPGBZZMFVEW-UHFFFAOYSA-N
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethoxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117415227
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117442725
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
CID 117410609
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(3-hydroxy-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117317663
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(5-methoxy-2,3-dihydro-1H-inden-4-yl)cyclohexane-1-carboxylic acid
CID 117438562
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid (CID 117446124) is 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid is COc1ccc(C)c(C2(C(=O)O)CCCCC2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is UJEHPGBZZMFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-7-8-12(19-2)14(20-3)13(11)16(15(17)18)9-5-4-6-10-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid?
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117446124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).