ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one

C16H28O2 — CID 143507442

IUPACethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
SMILESCC.CCC(=O)C(C)(C)c1ccc(C)cc1.CO
InChIInChI=1S/C13H18O.C2H6.CH4O/c1-5-12(14)13(3,4)11-8-6-10(2)7-9-11;2*1-2/h6-9H,5H2,1-4H3;1-2H3;2H,1H3
InChIKeyKGADZLONJGAQLD-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.89
Rot. Bonds3

About ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one

ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one (PubChem CID 143507442) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one.

Molecular Properties

Compound Nameethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
PubChem CID143507442
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
SMILESCC.CCC(=O)C(C)(C)c1ccc(C)cc1.CO
InChIInChI=1S/C13H18O.C2H6.CH4O/c1-5-12(14)13(3,4)11-8-6-10(2)7-9-11;2*1-2/h6-9H,5H2,1-4H3;1-2H3;2H,1H3
InChIKeyKGADZLONJGAQLD-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
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ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
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CID 13396095

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one?
The IUPAC name of ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one (CID 143507442) is ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one.
What is the SMILES notation for ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one?
The canonical SMILES for ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one is CC.CCC(=O)C(C)(C)c1ccc(C)cc1.CO.
What is the InChIKey of ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one?
The InChIKey is KGADZLONJGAQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C2H6.CH4O/c1-5-12(14)13(3,4)11-8-6-10(2)7-9-11;2*1-2/h6-9H,5H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one?
ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one has a molecular weight of 252.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one is sourced from PubChem (CID 143507442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).