(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane

C10H19Cl — CID 11084384

IUPAC(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1Cl
InChIInChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyOMLOJNNKKPNVKN-IVZWLZJFSA-N
MW174.72 g/mol
LogP3.69
Rot. Bonds1

About (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane

(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 11084384) has the molecular formula C10H19Cl and a molecular weight of 174.72 g/mol. Its IUPAC name is (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane
PubChem CID11084384
Molecular FormulaC10H19Cl
Molecular Weight174.72 g/mol
Exact Mass174.12
IUPAC Name(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1Cl
InChIInChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyOMLOJNNKKPNVKN-IVZWLZJFSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.72
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane (CID 11084384) is (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@H]1CC[C@H](C)C[C@H]1Cl.
What is the InChIKey of (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is OMLOJNNKKPNVKN-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane?
(1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 174.72 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-chloro-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 11084384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).