2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one

C19H38O2 — CID 167674911

IUPAC2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)(C)C.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C10H20O.C9H18O/c1-8(2)6-9(11)7-10(3,4)5;1-7(2)5-9(10)6-8(3)4/h8H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3
InChIKeyUQZSGSACHSAMAK-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.69
Rot. Bonds7

About 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one

2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one (PubChem CID 167674911) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
PubChem CID167674911
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
SMILESCC(C)CC(=O)CC(C)(C)C.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C10H20O.C9H18O/c1-8(2)6-9(11)7-10(3,4)5;1-7(2)5-9(10)6-8(3)4/h8H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3
InChIKeyUQZSGSACHSAMAK-UHFFFAOYSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

chloromethane;2,6-dimethylheptan-4-one
CID 174654113
2,7,7-trimethyloctan-4-one
CID 62619842
2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
CID 154092400
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
N-(5,5-dimethyl-3-oxohexyl)-3-methylbutanamide
CID 158833418
6-hydroxy-2,6-dimethyloct-7-en-4-one
CID 522417
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
3,7,7-trimethyl-5-oxooctanenitrile
CID 129272381
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
2,2,9-trimethyl-8-propan-2-yldecan-4-one
CID 167622752
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one?
The IUPAC name of 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one (CID 167674911) is 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one.
What is the SMILES notation for 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one?
The canonical SMILES for 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one is CC(C)CC(=O)CC(C)(C)C.CC(C)CC(=O)CC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one?
The InChIKey is UQZSGSACHSAMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C9H18O/c1-8(2)6-9(11)7-10(3,4)5;1-7(2)5-9(10)6-8(3)4/h8H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3.
What are the key properties of 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one?
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one has a molecular weight of 298.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one is sourced from PubChem (CID 167674911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).