1,1-bis(3-methylphenyl)propan-2-one;ethane

C21H30O — CID 145153760

IUPAC1,1-bis(3-methylphenyl)propan-2-one;ethane
SMILESCC.CC.CC(=O)C(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C17H18O.2C2H6/c1-12-6-4-8-15(10-12)17(14(3)18)16-9-5-7-13(2)11-16;2*1-2/h4-11,17H,1-3H3;2*1-2H3
InChIKeyZELSBEMQHJPOMB-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.08
Rot. Bonds3

About 1,1-bis(3-methylphenyl)propan-2-one;ethane

1,1-bis(3-methylphenyl)propan-2-one;ethane (PubChem CID 145153760) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1,1-bis(3-methylphenyl)propan-2-one;ethane.

Molecular Properties

Compound Name1,1-bis(3-methylphenyl)propan-2-one;ethane
PubChem CID145153760
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1,1-bis(3-methylphenyl)propan-2-one;ethane
SMILESCC.CC.CC(=O)C(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C17H18O.2C2H6/c1-12-6-4-8-15(10-12)17(14(3)18)16-9-5-7-13(2)11-16;2*1-2/h4-11,17H,1-3H3;2*1-2H3
InChIKeyZELSBEMQHJPOMB-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(dimethylamino)-3-(3-methylphenyl)butan-2-one
CID 57465216
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CID 151406599
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
N-acetyl-2-chloro-N-hydroxy-2-(3-methylphenyl)acetamide
CID 12623358
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methylphenyl)propan-2-one;ethane?
The IUPAC name of 1,1-bis(3-methylphenyl)propan-2-one;ethane (CID 145153760) is 1,1-bis(3-methylphenyl)propan-2-one;ethane.
What is the SMILES notation for 1,1-bis(3-methylphenyl)propan-2-one;ethane?
The canonical SMILES for 1,1-bis(3-methylphenyl)propan-2-one;ethane is CC.CC.CC(=O)C(c1cccc(C)c1)c1cccc(C)c1.
What is the InChIKey of 1,1-bis(3-methylphenyl)propan-2-one;ethane?
The InChIKey is ZELSBEMQHJPOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.2C2H6/c1-12-6-4-8-15(10-12)17(14(3)18)16-9-5-7-13(2)11-16;2*1-2/h4-11,17H,1-3H3;2*1-2H3.
What are the key properties of 1,1-bis(3-methylphenyl)propan-2-one;ethane?
1,1-bis(3-methylphenyl)propan-2-one;ethane has a molecular weight of 298.47 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methylphenyl)propan-2-one;ethane is sourced from PubChem (CID 145153760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).