4,5,6-trimethylnonan-3-one

C12H24O — CID 142120901

IUPAC4,5,6-trimethylnonan-3-one
SMILESCCCC(C)C(C)C(C)C(=O)CC
InChIInChI=1S/C12H24O/c1-6-8-9(3)10(4)11(5)12(13)7-2/h9-11H,6-8H2,1-5H3
InChIKeyYETYLTWVZXRTRR-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds6

About 4,5,6-trimethylnonan-3-one

4,5,6-trimethylnonan-3-one (PubChem CID 142120901) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 4,5,6-trimethylnonan-3-one.

Molecular Properties

Compound Name4,5,6-trimethylnonan-3-one
PubChem CID142120901
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name4,5,6-trimethylnonan-3-one
SMILESCCCC(C)C(C)C(C)C(=O)CC
InChIInChI=1S/C12H24O/c1-6-8-9(3)10(4)11(5)12(13)7-2/h9-11H,6-8H2,1-5H3
InChIKeyYETYLTWVZXRTRR-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-dimethyloctan-3-one
CID 107895813
4,5,6-trimethylheptan-3-one
CID 123222791
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
(4R)-4-methylheptan-3-one
CID 12696684
4-ethoxy-5-methyloctan-3-one
CID 83225739
2,3-dimethylhexanamide
CID 55291364
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
2-methylpentane;2-methylpentan-3-one
CID 160798944
2,3,4-trimethyldecanoic acid
CID 150709082
6-methoxy-4,5-dimethylhexan-3-one
CID 79416996
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
2-pentan-2-ylpropanedioic acid
CID 11469359

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethylnonan-3-one?
The IUPAC name of 4,5,6-trimethylnonan-3-one (CID 142120901) is 4,5,6-trimethylnonan-3-one.
What is the SMILES notation for 4,5,6-trimethylnonan-3-one?
The canonical SMILES for 4,5,6-trimethylnonan-3-one is CCCC(C)C(C)C(C)C(=O)CC.
What is the InChIKey of 4,5,6-trimethylnonan-3-one?
The InChIKey is YETYLTWVZXRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-6-8-9(3)10(4)11(5)12(13)7-2/h9-11H,6-8H2,1-5H3.
What are the key properties of 4,5,6-trimethylnonan-3-one?
4,5,6-trimethylnonan-3-one has a molecular weight of 184.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylnonan-3-one is sourced from PubChem (CID 142120901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).