(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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Related Compounds

(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
(1R,6S)-6-(2,4-dichlorophenyl)cyclohex-3-en-1-amine
CID 68772019
(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
CID 96561046
(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 107675970
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212
(4-bromophenyl)-[2-(2,4-dichlorophenyl)cyclopropyl]methanone
CID 3802471
trans-(1R,2R)-2-(2,4-dichlorophenyl)-N-methylsulfonylcyclopropane-1-carboxamide
CID 97211308
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
trans-(1R,2S)-1-amino-2-(2,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 95002471
(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963016
6-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 82720239
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279

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).