ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one

C20H34O2 — CID 163265020

IUPACethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCC.CCCC(=O)C(C)C.Cc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C11H14O.C7H14O.C2H6/c1-8(2)11(12)10-6-4-9(3)5-7-10;1-4-5-7(8)6(2)3;1-2/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-2H3
InChIKeyQFAIRSUOBUIYJF-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.87
Rot. Bonds5

About ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one

ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one (PubChem CID 163265020) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Nameethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
PubChem CID163265020
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
SMILESCC.CCCC(=O)C(C)C.Cc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C11H14O.C7H14O.C2H6/c1-8(2)11(12)10-6-4-9(3)5-7-10;1-4-5-7(8)6(2)3;1-2/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-2H3
InChIKeyQFAIRSUOBUIYJF-UHFFFAOYSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
CID 90089591
2-(4-methylphenyl)hexan-3-one
CID 83047098
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
6-(4-fluorophenyl)-2-methyl-6-(4-methylphenyl)hexan-3-one
CID 58378560
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one (CID 163265020) is ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one is CC.CCCC(=O)C(C)C.Cc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is QFAIRSUOBUIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C7H14O.C2H6/c1-8(2)11(12)10-6-4-9(3)5-7-10;1-4-5-7(8)6(2)3;1-2/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 163265020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).