(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid

C15H16Cl2O2 — CID 44612590

IUPAC(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESC[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H16Cl2O2/c1-9-3-5-11(14(18)19)15(2,8-9)10-4-6-12(16)13(17)7-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)/t9-,15-/m0/s1
InChIKeySXHYCICJWKBOTK-VFZGTOFNSA-N
MW299.20 g/mol
LogP4.69
Rot. Bonds2

About (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid

(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid (PubChem CID 44612590) has the molecular formula C15H16Cl2O2 and a molecular weight of 299.20 g/mol. Its IUPAC name is (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
PubChem CID44612590
Molecular FormulaC15H16Cl2O2
Molecular Weight299.20 g/mol
Exact Mass298.05
IUPAC Name(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESC[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H16Cl2O2/c1-9-3-5-11(14(18)19)15(2,8-9)10-4-6-12(16)13(17)7-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)/t9-,15-/m0/s1
InChIKeySXHYCICJWKBOTK-VFZGTOFNSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid (CID 44612590) is (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid is C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is SXHYCICJWKBOTK-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H16Cl2O2/c1-9-3-5-11(14(18)19)15(2,8-9)10-4-6-12(16)13(17)7-10/h4-7,9H,3,8H2,1-2H3,(H,18,19)/t9-,15-/m0/s1.
What are the key properties of (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
(4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 299.20 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(3,4-dichlorophenyl)-4,6-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 44612590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).