5-tert-butyl-2-methylcycloheptan-1-one

C12H22O — CID 73120802

IUPAC5-tert-butyl-2-methylcycloheptan-1-one
SMILESCC1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C12H22O/c1-9-5-6-10(12(2,3)4)7-8-11(9)13/h9-10H,5-8H2,1-4H3
InChIKeyYGGAOZWJZBDQBP-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds

About 5-tert-butyl-2-methylcycloheptan-1-one

5-tert-butyl-2-methylcycloheptan-1-one (PubChem CID 73120802) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-tert-butyl-2-methylcycloheptan-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-methylcycloheptan-1-one
PubChem CID73120802
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-tert-butyl-2-methylcycloheptan-1-one
SMILESCC1CCC(C(C)(C)C)CCC1=O
InChIInChI=1S/C12H22O/c1-9-5-6-10(12(2,3)4)7-8-11(9)13/h9-10H,5-8H2,1-4H3
InChIKeyYGGAOZWJZBDQBP-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butylcyclohexan-1-one
CID 7392
(4-tert-butylcyclohexylidene)methanone
CID 134893042
5-hydroxy-2-methylcycloheptan-1-one
CID 20517423
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
(2S,6S,9R)-2,6-dimethyl-9-(2-triethylsilyloxypropan-2-yl)cyclodecane-1,5-dione
CID 11111398
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
CID 63399146
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
CID 13054620
(3R,6R)-6-tert-butyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 91495086

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylcycloheptan-1-one?
The IUPAC name of 5-tert-butyl-2-methylcycloheptan-1-one (CID 73120802) is 5-tert-butyl-2-methylcycloheptan-1-one.
What is the SMILES notation for 5-tert-butyl-2-methylcycloheptan-1-one?
The canonical SMILES for 5-tert-butyl-2-methylcycloheptan-1-one is CC1CCC(C(C)(C)C)CCC1=O.
What is the InChIKey of 5-tert-butyl-2-methylcycloheptan-1-one?
The InChIKey is YGGAOZWJZBDQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9-5-6-10(12(2,3)4)7-8-11(9)13/h9-10H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methylcycloheptan-1-one?
5-tert-butyl-2-methylcycloheptan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylcycloheptan-1-one is sourced from PubChem (CID 73120802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).