4-butyl-2-methyloctan-3-one

C13H26O — CID 171426152

IUPAC4-butyl-2-methyloctan-3-one
SMILESCCCCC(CCCC)C(=O)C(C)C
InChIInChI=1S/C13H26O/c1-5-7-9-12(10-8-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeySPJJKMWUUWNPOH-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds8

About 4-butyl-2-methyloctan-3-one

4-butyl-2-methyloctan-3-one (PubChem CID 171426152) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 4-butyl-2-methyloctan-3-one.

Molecular Properties

Compound Name4-butyl-2-methyloctan-3-one
PubChem CID171426152
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name4-butyl-2-methyloctan-3-one
SMILESCCCCC(CCCC)C(=O)C(C)C
InChIInChI=1S/C13H26O/c1-5-7-9-12(10-8-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3
InChIKeySPJJKMWUUWNPOH-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-2-methyldecan-3-one
CID 130218662
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
(4R)-2-methyl-4-(2-methylpropyl)decan-3-one
CID 158016605
3,5-diethylnonan-4-one
CID 115785527
4-amino-2-methyloctan-3-one;methanamine
CID 167521180
CID 87702087
CID 87702087
1,1-diethoxy-3-ethylheptan-2-one
CID 165358267
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
6-ethyl-2-methyldecane-3,5-dione
CID 158922502
2,4-dimethyldecan-3-one
CID 79298815

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyloctan-3-one?
The IUPAC name of 4-butyl-2-methyloctan-3-one (CID 171426152) is 4-butyl-2-methyloctan-3-one.
What is the SMILES notation for 4-butyl-2-methyloctan-3-one?
The canonical SMILES for 4-butyl-2-methyloctan-3-one is CCCCC(CCCC)C(=O)C(C)C.
What is the InChIKey of 4-butyl-2-methyloctan-3-one?
The InChIKey is SPJJKMWUUWNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-5-7-9-12(10-8-6-2)13(14)11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-butyl-2-methyloctan-3-one?
4-butyl-2-methyloctan-3-one has a molecular weight of 198.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyloctan-3-one is sourced from PubChem (CID 171426152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).