(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid

C9H14Cl2O2 — CID 12734798

IUPAC(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@](C)(Cl)[C@H](Cl)C1
InChIInChI=1S/C9H14Cl2O2/c1-8(7(12)13)3-4-9(2,11)6(10)5-8/h6H,3-5H2,1-2H3,(H,12,13)/t6-,8-,9-/m1/s1
InChIKeyPDTBBETZEJDSAH-FTLITQJKSA-N
MW225.11 g/mol
LogP2.87
Rot. Bonds1

About (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid

(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 12734798) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID12734798
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@](C)(Cl)[C@H](Cl)C1
InChIInChI=1S/C9H14Cl2O2/c1-8(7(12)13)3-4-9(2,11)6(10)5-8/h6H,3-5H2,1-2H3,(H,12,13)/t6-,8-,9-/m1/s1
InChIKeyPDTBBETZEJDSAH-FTLITQJKSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid (CID 12734798) is (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid is C[C@@]1(C(=O)O)CC[C@@](C)(Cl)[C@H](Cl)C1.
What is the InChIKey of (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is PDTBBETZEJDSAH-FTLITQJKSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-8(7(12)13)3-4-9(2,11)6(10)5-8/h6H,3-5H2,1-2H3,(H,12,13)/t6-,8-,9-/m1/s1.
What are the key properties of (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid?
(1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 225.11 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3,4-dichloro-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 12734798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).