5-tert-butyl-7-methyloctan-2-one

C13H26O — CID 102458733

IUPAC5-tert-butyl-7-methyloctan-2-one
SMILESCC(=O)CCC(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)9-12(13(4,5)6)8-7-11(3)14/h10,12H,7-9H2,1-6H3
InChIKeyADVKMDYKCFZHJB-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.06
Rot. Bonds5

About 5-tert-butyl-7-methyloctan-2-one

5-tert-butyl-7-methyloctan-2-one (PubChem CID 102458733) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 5-tert-butyl-7-methyloctan-2-one.

Molecular Properties

Compound Name5-tert-butyl-7-methyloctan-2-one
PubChem CID102458733
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name5-tert-butyl-7-methyloctan-2-one
SMILESCC(=O)CCC(CC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)9-12(13(4,5)6)8-7-11(3)14/h10,12H,7-9H2,1-6H3
InChIKeyADVKMDYKCFZHJB-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butyl-7-methylnonan-2-one
CID 71480963
5-(tert-butylamino)-6-methylheptan-2-one
CID 89076225
5,7,7-trimethyloctane-2,6-dione
CID 87142826
(5S)-5-hydroxyhexan-2-one
CID 11491928
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
8,10-dimethylundecan-2-one
CID 90238828
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
(5R)-5-hydroxy-5,6-dimethylheptan-2-one
CID 14824861
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
CID 167647980

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-methyloctan-2-one?
The IUPAC name of 5-tert-butyl-7-methyloctan-2-one (CID 102458733) is 5-tert-butyl-7-methyloctan-2-one.
What is the SMILES notation for 5-tert-butyl-7-methyloctan-2-one?
The canonical SMILES for 5-tert-butyl-7-methyloctan-2-one is CC(=O)CCC(CC(C)C)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-7-methyloctan-2-one?
The InChIKey is ADVKMDYKCFZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-10(2)9-12(13(4,5)6)8-7-11(3)14/h10,12H,7-9H2,1-6H3.
What are the key properties of 5-tert-butyl-7-methyloctan-2-one?
5-tert-butyl-7-methyloctan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methyloctan-2-one is sourced from PubChem (CID 102458733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).