2,6-dimethylheptan-4-one;1,4-xylene

C17H28O — CID 70503285

IUPAC2,6-dimethylheptan-4-one;1,4-xylene
SMILESCC(C)CC(=O)CC(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C9H18O.C8H10/c1-7(2)5-9(10)6-8(3)4;1-7-3-5-8(2)6-4-7/h7-8H,5-6H2,1-4H3;3-6H,1-2H3
InChIKeyLZYUMLNVYUNTDC-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.95
Rot. Bonds4

About 2,6-dimethylheptan-4-one;1,4-xylene

2,6-dimethylheptan-4-one;1,4-xylene (PubChem CID 70503285) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;1,4-xylene.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;1,4-xylene
PubChem CID70503285
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2,6-dimethylheptan-4-one;1,4-xylene
SMILESCC(C)CC(=O)CC(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C9H18O.C8H10/c1-7(2)5-9(10)6-8(3)4;1-7-3-5-8(2)6-4-7/h7-8H,5-6H2,1-4H3;3-6H,1-2H3
InChIKeyLZYUMLNVYUNTDC-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
3-methylbutanoate;toluene
CID 19842073
2-methylpropanoic acid;1,4-xylene
CID 142846820
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
carbonic acid;1,4-xylene
CID 89415214
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
ethanol;4-methylpentan-2-one;propan-2-ol;toluene
CID 158726124
5-amino-4-methyl-1-(4-methylphenyl)pentan-2-one
CID 116596617

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;1,4-xylene?
The IUPAC name of 2,6-dimethylheptan-4-one;1,4-xylene (CID 70503285) is 2,6-dimethylheptan-4-one;1,4-xylene.
What is the SMILES notation for 2,6-dimethylheptan-4-one;1,4-xylene?
The canonical SMILES for 2,6-dimethylheptan-4-one;1,4-xylene is CC(C)CC(=O)CC(C)C.Cc1ccc(C)cc1.
What is the InChIKey of 2,6-dimethylheptan-4-one;1,4-xylene?
The InChIKey is LZYUMLNVYUNTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H10/c1-7(2)5-9(10)6-8(3)4;1-7-3-5-8(2)6-4-7/h7-8H,5-6H2,1-4H3;3-6H,1-2H3.
What are the key properties of 2,6-dimethylheptan-4-one;1,4-xylene?
2,6-dimethylheptan-4-one;1,4-xylene has a molecular weight of 248.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;1,4-xylene is sourced from PubChem (CID 70503285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).