cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

C14H18O3 — CID 91536738

IUPACcis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16)/t12-,13-/m0/s1
InChIKeyHLTBAAHJAGYLSK-STQMWFEESA-N
MW234.30 g/mol
LogP3.05
Rot. Bonds3

About cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 91536738) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID91536738
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namecis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16)/t12-,13-/m0/s1
InChIKeyHLTBAAHJAGYLSK-STQMWFEESA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
CID 79511094
2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
CID 68735067
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111319

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 91536738) is cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1ccc([C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is HLTBAAHJAGYLSK-STQMWFEESA-N. The full InChI is InChI=1S/C14H18O3/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h6-9,12-13H,2-5H2,1H3,(H,15,16)/t12-,13-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91536738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).