1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one

C15H22O — CID 176775104

IUPAC1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
SMILES[2H]c1cc(CC(=O)C(C)C)cc(CC(C)C)c1
InChIInChI=1S/C15H22O/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4/h5-7,9,11-12H,8,10H2,1-4H3/i5D
InChIKeyBVQSDVTUBZOJEY-UICOGKGYSA-N
MW219.35 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one

1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one (PubChem CID 176775104) has the molecular formula C15H22O and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
PubChem CID176775104
Molecular FormulaC15H22O
Molecular Weight219.35 g/mol
Exact Mass219.17
IUPAC Name1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
SMILES[2H]c1cc(CC(=O)C(C)C)cc(CC(C)C)c1
InChIInChI=1S/C15H22O/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4/h5-7,9,11-12H,8,10H2,1-4H3/i5D
InChIKeyBVQSDVTUBZOJEY-UICOGKGYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
CID 176774889
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one
CID 176775019
3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
CID 166677264
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(3,4-dimethylphenyl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 63491622
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
3-(2-methylpropyl)benzamide
CID 23130390
N-(1-adamantyl)-2-[3-(2-methylpropyl)phenyl]acetamide
CID 70948173

Frequently Asked Questions

What is the IUPAC name of 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one (CID 176775104) is 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one is [2H]c1cc(CC(=O)C(C)C)cc(CC(C)C)c1.
What is the InChIKey of 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The InChIKey is BVQSDVTUBZOJEY-UICOGKGYSA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4/h5-7,9,11-12H,8,10H2,1-4H3/i5D.
What are the key properties of 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one has a molecular weight of 219.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 176775104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).