ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one

C16H24O2 — CID 162736960

IUPACethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
SMILESCC.CC(=O)Cc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C14H18O2.C2H6/c1-10(2)14(16)9-13-6-4-12(5-7-13)8-11(3)15;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyQAIGGZVEIMTSLI-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.61
Rot. Bonds5

About ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one

ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one (PubChem CID 162736960) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one.

Molecular Properties

Compound Nameethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
PubChem CID162736960
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
SMILESCC.CC(=O)Cc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C14H18O2.C2H6/c1-10(2)14(16)9-13-6-4-12(5-7-13)8-11(3)15;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyQAIGGZVEIMTSLI-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
1-[4-(3-hydroxybutyl)phenyl]propan-2-one
CID 117114950
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
CID 138721805
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one?
The IUPAC name of ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one (CID 162736960) is ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one.
What is the SMILES notation for ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one?
The canonical SMILES for ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one is CC.CC(=O)Cc1ccc(CC(=O)C(C)C)cc1.
What is the InChIKey of ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one?
The InChIKey is QAIGGZVEIMTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C2H6/c1-10(2)14(16)9-13-6-4-12(5-7-13)8-11(3)15;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one?
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one is sourced from PubChem (CID 162736960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).