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

C11H20O2 — CID 98617812

IUPACcis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@H](CO)C1
InChIInChI=1S/C11H20O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeySZZDTDNPGYRNHA-DTWKUNHWSA-N
MW184.28 g/mol
LogP2.01
Rot. Bonds1

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

cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one (PubChem CID 98617812) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
PubChem CID98617812
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namecis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@H](CO)C1
InChIInChI=1S/C11H20O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeySZZDTDNPGYRNHA-DTWKUNHWSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one (CID 98617812) is cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one is CC(C)(C)[C@@H]1CCC(=O)[C@H](CO)C1.
What is the InChIKey of cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is SZZDTDNPGYRNHA-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h8-9,12H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one?
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 98617812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).