(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid

C17H24O5 — CID 126658672

IUPAC(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCOC2CCCC[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C17H24O5/c1-20-15-8-7-12(11-16(15)21-2)9-10-22-14-6-4-3-5-13(14)17(18)19/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,18,19)/t13-,14?/m1/s1
InChIKeyFDSIXKXIMZBHEK-KWCCSABGSA-N
MW308.37 g/mol
LogP2.91
Rot. Bonds7

About (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid

(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid (PubChem CID 126658672) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
PubChem CID126658672
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCOC2CCCC[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C17H24O5/c1-20-15-8-7-12(11-16(15)21-2)9-10-22-14-6-4-3-5-13(14)17(18)19/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,18,19)/t13-,14?/m1/s1
InChIKeyFDSIXKXIMZBHEK-KWCCSABGSA-N
XLogP2.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
CID 126658684
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]piperazine
CID 16737718
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid (CID 126658672) is (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid is COc1ccc(CCOC2CCCC[C@H]2C(=O)O)cc1OC.
What is the InChIKey of (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FDSIXKXIMZBHEK-KWCCSABGSA-N. The full InChI is InChI=1S/C17H24O5/c1-20-15-8-7-12(11-16(15)21-2)9-10-22-14-6-4-3-5-13(14)17(18)19/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,18,19)/t13-,14?/m1/s1.
What are the key properties of (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid?
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 126658672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).