5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone

C22H36O2 — CID 171802070

IUPAC5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone
SMILESC=C(C)C(C)CCC(C)=O.CC.CCc1c(C)cccc1C(C)=O
InChIInChI=1S/C11H14O.C9H16O.C2H6/c1-4-10-8(2)6-5-7-11(10)9(3)12;1-7(2)8(3)5-6-9(4)10;1-2/h5-7H,4H2,1-3H3;8H,1,5-6H2,2-4H3;1-2H3
InChIKeyIBTQQAUFKMACQE-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.35
Rot. Bonds6

About 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone

5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone (PubChem CID 171802070) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone.

Molecular Properties

Compound Name5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone
PubChem CID171802070
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone
SMILESC=C(C)C(C)CCC(C)=O.CC.CCc1c(C)cccc1C(C)=O
InChIInChI=1S/C11H14O.C9H16O.C2H6/c1-4-10-8(2)6-5-7-11(10)9(3)12;1-7(2)8(3)5-6-9(4)10;1-2/h5-7H,4H2,1-3H3;8H,1,5-6H2,2-4H3;1-2H3
InChIKeyIBTQQAUFKMACQE-UHFFFAOYSA-N
XLogP6.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetyl-6-methylphenyl)propan-2-one
CID 58202287
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
2-ethyl-1-methyl-3-prop-1-en-2-ylbenzene;heptane;1-methyl-4-[1-(4-methylphenyl)-2-propylpent-1-enyl]benzene;2-methyloct-1-ene;2,3,6-trimethylhepta-1,6-diene
CID 142510801
1-[(E)-but-2-en-2-yl]-2-ethyl-3-methylbenzene
CID 178110448
ethane;1-(2-methylphenyl)ethanone
CID 91374073
3-acetyl-2-ethylbenzonitrile
CID 91208313
1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356
5-(2,3-dimethylphenyl)heptan-2-one
CID 83921989
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
(Z)-7-(2,3-dimethylphenyl)-4-methyl-5-methylideneoct-6-en-2-one
CID 143733497
5,8-dimethylnon-8-en-4-one;1-(2-ethyl-3-piperazin-1-ylphenyl)butan-1-one
CID 177362323
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone?
The IUPAC name of 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone (CID 171802070) is 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone.
What is the SMILES notation for 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone?
The canonical SMILES for 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone is C=C(C)C(C)CCC(C)=O.CC.CCc1c(C)cccc1C(C)=O.
What is the InChIKey of 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone?
The InChIKey is IBTQQAUFKMACQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C9H16O.C2H6/c1-4-10-8(2)6-5-7-11(10)9(3)12;1-7(2)8(3)5-6-9(4)10;1-2/h5-7H,4H2,1-3H3;8H,1,5-6H2,2-4H3;1-2H3.
What are the key properties of 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone?
5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone has a molecular weight of 332.53 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylhept-6-en-2-one;ethane;1-(2-ethyl-3-methylphenyl)ethanone is sourced from PubChem (CID 171802070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).