3,5,5,7,7-pentamethyloctan-4-one

C13H26O — CID 91183848

IUPAC3,5,5,7,7-pentamethyloctan-4-one
SMILESCCC(C)C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26O/c1-8-10(2)11(14)13(6,7)9-12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyMSPRTONHTVLDNY-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.06
Rot. Bonds4

About 3,5,5,7,7-pentamethyloctan-4-one

3,5,5,7,7-pentamethyloctan-4-one (PubChem CID 91183848) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3,5,5,7,7-pentamethyloctan-4-one.

Molecular Properties

Compound Name3,5,5,7,7-pentamethyloctan-4-one
PubChem CID91183848
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3,5,5,7,7-pentamethyloctan-4-one
SMILESCCC(C)C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26O/c1-8-10(2)11(14)13(6,7)9-12(3,4)5/h10H,8-9H2,1-7H3
InChIKeyMSPRTONHTVLDNY-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

3,3-diethyl-5-methylheptan-4-one
CID 13379790
3-iodo-3,5-dimethylheptan-4-one
CID 123424178
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951
3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
3,7,7-trimethyloctan-4-one
CID 63717585
3-hydroxy-2,5-dimethylheptan-4-one
CID 87066906
2,2,4,4,6,8-hexamethyl-5-oxononanedial
CID 138722836
3-ethyl-2,2,5-trimethylheptan-4-one
CID 12547655
(4S)-4-hydroxy-2,2-dimethylhexan-3-one
CID 170275468
N-ethyl-N,2,2,4,4-pentamethylpentanamide
CID 149411745

Frequently Asked Questions

What is the IUPAC name of 3,5,5,7,7-pentamethyloctan-4-one?
The IUPAC name of 3,5,5,7,7-pentamethyloctan-4-one (CID 91183848) is 3,5,5,7,7-pentamethyloctan-4-one.
What is the SMILES notation for 3,5,5,7,7-pentamethyloctan-4-one?
The canonical SMILES for 3,5,5,7,7-pentamethyloctan-4-one is CCC(C)C(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 3,5,5,7,7-pentamethyloctan-4-one?
The InChIKey is MSPRTONHTVLDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-8-10(2)11(14)13(6,7)9-12(3,4)5/h10H,8-9H2,1-7H3.
What are the key properties of 3,5,5,7,7-pentamethyloctan-4-one?
3,5,5,7,7-pentamethyloctan-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 3,5,5,7,7-pentamethyloctan-4-one is sourced from PubChem (CID 91183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).