(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid

C14H15ClO2 — CID 125489883

IUPAC(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1CC(c2ccc(Cl)cc2)=CC[C@H]1C(=O)O
InChIInChI=1S/C14H15ClO2/c1-9-8-11(4-7-13(9)14(16)17)10-2-5-12(15)6-3-10/h2-6,9,13H,7-8H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyTWOBWQJAFIYIGT-NOZJJQNGSA-N
MW250.72 g/mol
LogP3.85
Rot. Bonds2

About (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid

(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 125489883) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID125489883
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1CC(c2ccc(Cl)cc2)=CC[C@H]1C(=O)O
InChIInChI=1S/C14H15ClO2/c1-9-8-11(4-7-13(9)14(16)17)10-2-5-12(15)6-3-10/h2-6,9,13H,7-8H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyTWOBWQJAFIYIGT-NOZJJQNGSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid (CID 125489883) is (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid is C[C@@H]1CC(c2ccc(Cl)cc2)=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is TWOBWQJAFIYIGT-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-9-8-11(4-7-13(9)14(16)17)10-2-5-12(15)6-3-10/h2-6,9,13H,7-8H2,1H3,(H,16,17)/t9-,13-/m1/s1.
What are the key properties of (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.72 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-(4-chlorophenyl)-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 125489883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).