4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one

C15H21O2P — CID 101425036

IUPAC4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one
SMILESCC(=O)CCP(CCC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C15H21O2P/c1-12-4-6-15(7-5-12)18(10-8-13(2)16)11-9-14(3)17/h4-7H,8-11H2,1-3H3
InChIKeyNJDZXOHLPDAYMW-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.06
Rot. Bonds7

About 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one

4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one (PubChem CID 101425036) has the molecular formula C15H21O2P and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one
PubChem CID101425036
Molecular FormulaC15H21O2P
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one
SMILESCC(=O)CCP(CCC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C15H21O2P/c1-12-4-6-15(7-5-12)18(10-8-13(2)16)11-9-14(3)17/h4-7H,8-11H2,1-3H3
InChIKeyNJDZXOHLPDAYMW-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

palladium(2+);tris(4-methylphenyl)phosphane;diacetate
CID 173264842
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
(E)-6-(4-methylphenyl)hept-5-en-2-one
CID 15742291
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
1-(4-methylphenyl)ethanone;pentan-2-one;toluene
CID 157441299
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
pentan-2-one;toluene
CID 70447052
4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
CID 83970901
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
carbonic acid;1,4-xylene
CID 89415214
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
acetic acid;4-methylbenzoic acid
CID 68925030

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one?
The IUPAC name of 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one (CID 101425036) is 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one.
What is the SMILES notation for 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one?
The canonical SMILES for 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one is CC(=O)CCP(CCC(C)=O)c1ccc(C)cc1.
What is the InChIKey of 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one?
The InChIKey is NJDZXOHLPDAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O2P/c1-12-4-6-15(7-5-12)18(10-8-13(2)16)11-9-14(3)17/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one?
4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one has a molecular weight of 264.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)-(3-oxobutyl)phosphanyl]butan-2-one is sourced from PubChem (CID 101425036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).