4,4-dimethylhexan-2-one;ethylbenzene

C16H26O — CID 143079929

IUPAC4,4-dimethylhexan-2-one;ethylbenzene
SMILESCCC(C)(C)CC(C)=O.CCc1ccccc1
InChIInChI=1S/C8H16O.C8H10/c1-5-8(3,4)6-7(2)9;1-2-8-6-4-3-5-7-8/h5-6H2,1-4H3;3-7H,2H2,1H3
InChIKeyPQMGGDHFRZRHFA-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.65
Rot. Bonds4

About 4,4-dimethylhexan-2-one;ethylbenzene

4,4-dimethylhexan-2-one;ethylbenzene (PubChem CID 143079929) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 4,4-dimethylhexan-2-one;ethylbenzene.

Molecular Properties

Compound Name4,4-dimethylhexan-2-one;ethylbenzene
PubChem CID143079929
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name4,4-dimethylhexan-2-one;ethylbenzene
SMILESCCC(C)(C)CC(C)=O.CCc1ccccc1
InChIInChI=1S/C8H16O.C8H10/c1-5-8(3,4)6-7(2)9;1-2-8-6-4-3-5-7-8/h5-6H2,1-4H3;3-7H,2H2,1H3
InChIKeyPQMGGDHFRZRHFA-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexan-2-one;ethylbenzene?
The IUPAC name of 4,4-dimethylhexan-2-one;ethylbenzene (CID 143079929) is 4,4-dimethylhexan-2-one;ethylbenzene.
What is the SMILES notation for 4,4-dimethylhexan-2-one;ethylbenzene?
The canonical SMILES for 4,4-dimethylhexan-2-one;ethylbenzene is CCC(C)(C)CC(C)=O.CCc1ccccc1.
What is the InChIKey of 4,4-dimethylhexan-2-one;ethylbenzene?
The InChIKey is PQMGGDHFRZRHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C8H10/c1-5-8(3,4)6-7(2)9;1-2-8-6-4-3-5-7-8/h5-6H2,1-4H3;3-7H,2H2,1H3.
What are the key properties of 4,4-dimethylhexan-2-one;ethylbenzene?
4,4-dimethylhexan-2-one;ethylbenzene has a molecular weight of 234.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexan-2-one;ethylbenzene is sourced from PubChem (CID 143079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).