2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one

C13H26O — CID 13379788

IUPAC2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
SMILESCC(C)C(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-9(2)11(14)13(8,10(3)4)12(5,6)7/h9-10H,1-8H3
InChIKeyKIFVMANWRRVQQU-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.92
Rot. Bonds3

About 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one

2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one (PubChem CID 13379788) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one.

Molecular Properties

Compound Name2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
PubChem CID13379788
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
SMILESCC(C)C(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-9(2)11(14)13(8,10(3)4)12(5,6)7/h9-10H,1-8H3
InChIKeyKIFVMANWRRVQQU-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,4,5,5-pentamethylhexan-3-one
CID 12642535
neodymium(3+);tris(2,3,3-trimethyl-2-propan-2-ylbutanoate)
CID 11319795
2,2,3-trimethyl-3-propan-2-ylheptan-4-one
CID 170848971
2-hydroperoxy-2,4-dimethylpentan-3-one
CID 12587193
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
4,4-dimethoxy-2,5-dimethylhexan-3-one
CID 21326054
2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
CID 3056457
4-amino-2,4-dimethylhexan-3-one
CID 116590206
6-hydroxy-2,4,4-trimethylhexan-3-one
CID 11615211
1,1-diamino-1-iodo-3-methylbutan-2-one
CID 163707476
2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
CID 121014764

Frequently Asked Questions

What is the IUPAC name of 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one?
The IUPAC name of 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one (CID 13379788) is 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one.
What is the SMILES notation for 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one?
The canonical SMILES for 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one is CC(C)C(=O)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one?
The InChIKey is KIFVMANWRRVQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-9(2)11(14)13(8,10(3)4)12(5,6)7/h9-10H,1-8H3.
What are the key properties of 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one?
2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one has a molecular weight of 198.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one is sourced from PubChem (CID 13379788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).