5-tert-butyl-7-methylnonan-2-one

C14H28O — CID 71480963

IUPAC5-tert-butyl-7-methylnonan-2-one
SMILESCCC(C)CC(CCC(C)=O)C(C)(C)C
InChIInChI=1S/C14H28O/c1-7-11(2)10-13(14(4,5)6)9-8-12(3)15/h11,13H,7-10H2,1-6H3
InChIKeyOSWIYRIKOGCSNH-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.45
Rot. Bonds6

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

5-tert-butyl-7-methylnonan-2-one (PubChem CID 71480963) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 5-tert-butyl-7-methylnonan-2-one.

Molecular Properties

Compound Name5-tert-butyl-7-methylnonan-2-one
PubChem CID71480963
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name5-tert-butyl-7-methylnonan-2-one
SMILESCCC(C)CC(CCC(C)=O)C(C)(C)C
InChIInChI=1S/C14H28O/c1-7-11(2)10-13(14(4,5)6)9-8-12(3)15/h11,13H,7-10H2,1-6H3
InChIKeyOSWIYRIKOGCSNH-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butyl-7-methyloctan-2-one
CID 102458733
11,13-dimethylpentadecan-2-one
CID 88850025
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
6,10-dimethyldodecan-2-one
CID 14707953
ethane;methane;4-methylheptane-2,6-dione;5-methylnonane-2,8-dione;3-methylpentane;propane
CID 157220169
5-tert-butyl-7-ethyl-3-methylundecane
CID 178132881
(5S)-2,2,5-trimethylheptan-3-ol
CID 91117012
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
4,7-dimethylnonan-2-one
CID 87291820
tert-butyl (3R)-3-methylpentanoate
CID 158245009

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-methylnonan-2-one?
The IUPAC name of 5-tert-butyl-7-methylnonan-2-one (CID 71480963) is 5-tert-butyl-7-methylnonan-2-one.
What is the SMILES notation for 5-tert-butyl-7-methylnonan-2-one?
The canonical SMILES for 5-tert-butyl-7-methylnonan-2-one is CCC(C)CC(CCC(C)=O)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-7-methylnonan-2-one?
The InChIKey is OSWIYRIKOGCSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-7-11(2)10-13(14(4,5)6)9-8-12(3)15/h11,13H,7-10H2,1-6H3.
What are the key properties of 5-tert-butyl-7-methylnonan-2-one?
5-tert-butyl-7-methylnonan-2-one has a molecular weight of 212.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methylnonan-2-one is sourced from PubChem (CID 71480963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).