6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C15H17ClO4 — CID 43562179

IUPAC6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CC=CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H17ClO4/c1-20-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-3,6-8,10-11,14,17H,4-5H2,1H3,(H,18,19)
InChIKeyIYSLEKNCSYAWEF-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.05
Rot. Bonds4

About 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43562179) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43562179
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(O)C2CC=CCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H17ClO4/c1-20-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-3,6-8,10-11,14,17H,4-5H2,1H3,(H,18,19)
InChIKeyIYSLEKNCSYAWEF-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 60964343
3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
2-(2-chloro-4-methoxyphenyl)-2-cyclopentylacetic acid
CID 82487741
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
CID 82293515
6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43345088
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43120582
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61081677
(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methanol
CID 61081100
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 43562179) is 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(C(O)C2CC=CCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IYSLEKNCSYAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-20-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-3,6-8,10-11,14,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43562179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).