(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid

C13H12Cl2O2 — CID 34364287

IUPAC(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O2/c14-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)13(16)17/h1-2,5-7,9,11H,3-4H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyVXWWCWPRSKSEKG-KOLCDFICSA-N
MW271.14 g/mol
LogP4.13
Rot. Bonds2

About (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 34364287) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID34364287
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Name(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O2/c14-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)13(16)17/h1-2,5-7,9,11H,3-4H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyVXWWCWPRSKSEKG-KOLCDFICSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid (CID 34364287) is (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VXWWCWPRSKSEKG-KOLCDFICSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c14-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)13(16)17/h1-2,5-7,9,11H,3-4H2,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 271.14 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 34364287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).