2,2,3-trimethyl-3-propan-2-ylheptan-4-one

C13H26O — CID 170848971

IUPAC2,2,3-trimethyl-3-propan-2-ylheptan-4-one
SMILESCCCC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-8-9-11(14)13(7,10(2)3)12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyIISLSIWVWBMOOV-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.06
Rot. Bonds4

About 2,2,3-trimethyl-3-propan-2-ylheptan-4-one

2,2,3-trimethyl-3-propan-2-ylheptan-4-one (PubChem CID 170848971) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-propan-2-ylheptan-4-one.

Molecular Properties

Compound Name2,2,3-trimethyl-3-propan-2-ylheptan-4-one
PubChem CID170848971
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,2,3-trimethyl-3-propan-2-ylheptan-4-one
SMILESCCCC(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-8-9-11(14)13(7,10(2)3)12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyIISLSIWVWBMOOV-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-methyl-5-propan-2-yloctan-4-one
CID 123521732
3-oxo-2,2-di(propan-2-yl)hexanoic acid
CID 173314036
2,3-dimethyl-3-propoxyheptan-4-one
CID 83225943
5-hydroxy-5-propan-2-yloctan-4-one
CID 121217425
2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
CID 13379788
1,1,1-trichloropentan-2-one
CID 87815684
(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304
2-ethylsulfanyl-3-oxo-2-propan-2-ylhexanoic acid
CID 141195084
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
5,5-dichlorooctan-4-one
CID 10987199

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-propan-2-ylheptan-4-one?
The IUPAC name of 2,2,3-trimethyl-3-propan-2-ylheptan-4-one (CID 170848971) is 2,2,3-trimethyl-3-propan-2-ylheptan-4-one.
What is the SMILES notation for 2,2,3-trimethyl-3-propan-2-ylheptan-4-one?
The canonical SMILES for 2,2,3-trimethyl-3-propan-2-ylheptan-4-one is CCCC(=O)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethyl-3-propan-2-ylheptan-4-one?
The InChIKey is IISLSIWVWBMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-8-9-11(14)13(7,10(2)3)12(4,5)6/h10H,8-9H2,1-7H3.
What are the key properties of 2,2,3-trimethyl-3-propan-2-ylheptan-4-one?
2,2,3-trimethyl-3-propan-2-ylheptan-4-one has a molecular weight of 198.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-propan-2-ylheptan-4-one is sourced from PubChem (CID 170848971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).