cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one

C10H17ClO — CID 641779

IUPACcis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](Cl)C1
InChIInChI=1S/C10H17ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyFJAHXLMRHNSHHX-SFYZADRCSA-N
MW188.70 g/mol
LogP3.01
Rot. Bonds

About cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one

cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one (PubChem CID 641779) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
PubChem CID641779
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Namecis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](Cl)C1
InChIInChI=1S/C10H17ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyFJAHXLMRHNSHHX-SFYZADRCSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one?
The IUPAC name of cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one (CID 641779) is cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one.
What is the SMILES notation for cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one?
The canonical SMILES for cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one is CC(C)(C)[C@@H]1CCC(=O)[C@@H](Cl)C1.
What is the InChIKey of cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one?
The InChIKey is FJAHXLMRHNSHHX-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one?
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one has a molecular weight of 188.70 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one is sourced from PubChem (CID 641779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).