3,3-diethyl-5-methylheptan-4-one

C12H24O — CID 13379790

IUPAC3,3-diethyl-5-methylheptan-4-one
SMILESCCC(C)C(=O)C(CC)(CC)CC
InChIInChI=1S/C12H24O/c1-6-10(5)11(13)12(7-2,8-3)9-4/h10H,6-9H2,1-5H3
InChIKeyOCHRWIWGJCVCLU-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.82
Rot. Bonds6

About 3,3-diethyl-5-methylheptan-4-one

3,3-diethyl-5-methylheptan-4-one (PubChem CID 13379790) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 3,3-diethyl-5-methylheptan-4-one.

Molecular Properties

Compound Name3,3-diethyl-5-methylheptan-4-one
PubChem CID13379790
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name3,3-diethyl-5-methylheptan-4-one
SMILESCCC(C)C(=O)C(CC)(CC)CC
InChIInChI=1S/C12H24O/c1-6-10(5)11(13)12(7-2,8-3)9-4/h10H,6-9H2,1-5H3
InChIKeyOCHRWIWGJCVCLU-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-iodo-3,5-dimethylheptan-4-one
CID 123424178
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
(2R)-N-hydroxy-N,2-dimethylbutanamide
CID 171076136
ethane;2-methylbutanoic acid
CID 87621166
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-methylheptan-4-one?
The IUPAC name of 3,3-diethyl-5-methylheptan-4-one (CID 13379790) is 3,3-diethyl-5-methylheptan-4-one.
What is the SMILES notation for 3,3-diethyl-5-methylheptan-4-one?
The canonical SMILES for 3,3-diethyl-5-methylheptan-4-one is CCC(C)C(=O)C(CC)(CC)CC.
What is the InChIKey of 3,3-diethyl-5-methylheptan-4-one?
The InChIKey is OCHRWIWGJCVCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-6-10(5)11(13)12(7-2,8-3)9-4/h10H,6-9H2,1-5H3.
What are the key properties of 3,3-diethyl-5-methylheptan-4-one?
3,3-diethyl-5-methylheptan-4-one has a molecular weight of 184.32 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-methylheptan-4-one is sourced from PubChem (CID 13379790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).