2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate

C21H38Cl2O2 — CID 157349936

About 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate

2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate (PubChem CID 157349936) has the molecular formula C21H38Cl2O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
• PubChem CID: 157349936
• Molecular Formula: C21H38Cl2O2
• Molecular Weight: 393.44 g/mol
• Exact Mass: 392.22
• IUPAC Name: 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cl.CC1CCC(C(C)C)C(Cl)C1
• InChI: InChI=1S/C11H19ClO2.C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3/t8-,9+,10-;/m1./s1
• InChIKey: BHKINVHVCJFTKT-YMQJAAJZSA-N
• XLogP: 7.51
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?

The IUPAC name of 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate (CID 157349936) is 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate.

What is the SMILES notation for 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?

The canonical SMILES for 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cl.CC1CCC(C(C)C)C(Cl)C1.

What is the InChIKey of 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?

The InChIKey is BHKINVHVCJFTKT-YMQJAAJZSA-N. The full InChI is InChI=1S/C11H19ClO2.C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3/t8-,9+,10-;/m1./s1.

What are the key properties of 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?

2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate has a molecular weight of 393.44 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-1-propan-2-ylcyclohexane;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate is sourced from PubChem (CID 157349936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).