methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate

C9H15ClO2 — CID 130961772

IUPACmethyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1Cl
InChIInChI=1S/C9H15ClO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyPKKPNMJZIGYKHF-PRJMDXOYSA-N
MW190.67 g/mol
LogP2.20
Rot. Bonds1

About methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate

methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate (PubChem CID 130961772) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
PubChem CID130961772
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1Cl
InChIInChI=1S/C9H15ClO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyPKKPNMJZIGYKHF-PRJMDXOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate (CID 130961772) is methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@H](C)C[C@@H]1Cl.
What is the InChIKey of methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate?
The InChIKey is PKKPNMJZIGYKHF-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate?
methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate has a molecular weight of 190.67 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 130961772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).