cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid

C11H18O3 — CID 28744023

IUPACcis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyXIFTXKJKXFSKAS-SFYZADRCSA-N
MW198.26 g/mol
LogP2.10
Rot. Bonds1

About cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid

cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid (PubChem CID 28744023) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
PubChem CID28744023
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyXIFTXKJKXFSKAS-SFYZADRCSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
CID 15367258
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
CID 132558132
2-acetyl-4-(trifluoromethyl)cyclohexan-1-one
CID 118255953
cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
CID 13054620
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650

Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid (CID 28744023) is cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid is CC(C)(C)[C@@H]1CCC(=O)[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is XIFTXKJKXFSKAS-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid?
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 28744023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).