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

C14H14Cl2O2 — CID 127028592

IUPAC(6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid
SMILESC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC=C1C(=O)O
InChIInChI=1S/C14H14Cl2O2/c1-14(7-3-2-4-10(14)13(17)18)9-5-6-11(15)12(16)8-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyHPJBLNBLFZOWBP-AWEZNQCLSA-N
MW285.17 g/mol
LogP4.45
Rot. Bonds2

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

(6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid (PubChem CID 127028592) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid
PubChem CID127028592
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid
SMILESC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC=C1C(=O)O
InChIInChI=1S/C14H14Cl2O2/c1-14(7-3-2-4-10(14)13(17)18)9-5-6-11(15)12(16)8-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyHPJBLNBLFZOWBP-AWEZNQCLSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid (CID 127028592) is (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid is C[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC=C1C(=O)O.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid?
The InChIKey is HPJBLNBLFZOWBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c1-14(7-3-2-4-10(14)13(17)18)9-5-6-11(15)12(16)8-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid?
(6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid has a molecular weight of 285.17 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dichlorophenyl)-6-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 127028592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).