[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate

C11H19ClO2 — CID 59674887

IUPAC[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
SMILESCC(C)C1CC[C@@H](C)[C@@H](OC(=O)Cl)C1
InChIInChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)10(6-9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyKVXUAKSMJMQNQZ-FIBVVXLUSA-N
MW218.72 g/mol
LogP3.82
Rot. Bonds2

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

[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate (PubChem CID 59674887) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate.

Molecular Properties

Compound Name[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
PubChem CID59674887
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
SMILESCC(C)C1CC[C@@H](C)[C@@H](OC(=O)Cl)C1
InChIInChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)10(6-9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyKVXUAKSMJMQNQZ-FIBVVXLUSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate?
The IUPAC name of [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate (CID 59674887) is [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate.
What is the SMILES notation for [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate?
The canonical SMILES for [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate is CC(C)C1CC[C@@H](C)[C@@H](OC(=O)Cl)C1.
What is the InChIKey of [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate?
The InChIKey is KVXUAKSMJMQNQZ-FIBVVXLUSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)10(6-9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9?,10+/m1/s1.
What are the key properties of [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate?
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate has a molecular weight of 218.72 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate is sourced from PubChem (CID 59674887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).