4-diphenylphosphoryl-2-methyltridec-2-en-5-one

C26H35O2P — CID 84820800

IUPAC4-diphenylphosphoryl-2-methyltridec-2-en-5-one
SMILESCCCCCCCCC(=O)C(C=C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35O2P/c1-4-5-6-7-8-15-20-25(27)26(21-22(2)3)29(28,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21,26H,4-8,15,20H2,1-3H3
InChIKeyOXAUEEWMXMZJLE-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.66
Rot. Bonds12

About 4-diphenylphosphoryl-2-methyltridec-2-en-5-one

4-diphenylphosphoryl-2-methyltridec-2-en-5-one (PubChem CID 84820800) has the molecular formula C26H35O2P and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-diphenylphosphoryl-2-methyltridec-2-en-5-one.

Molecular Properties

Compound Name4-diphenylphosphoryl-2-methyltridec-2-en-5-one
PubChem CID84820800
Molecular FormulaC26H35O2P
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name4-diphenylphosphoryl-2-methyltridec-2-en-5-one
SMILESCCCCCCCCC(=O)C(C=C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35O2P/c1-4-5-6-7-8-15-20-25(27)26(21-22(2)3)29(28,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21,26H,4-8,15,20H2,1-3H3
InChIKeyOXAUEEWMXMZJLE-UHFFFAOYSA-N
XLogP6.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-octanoylbenzohydrazide
CID 4227469
N'-heptanoylbenzohydrazide
CID 4218130
N'-nonanoylbenzohydrazide
CID 5163159
(3S,4S)-3-diphenylphosphoryldodec-1-en-4-ol
CID 98040519
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
1-chloro-1-phenyldecan-2-one
CID 81235866
3-phenyltetradecan-4-one
CID 114968845
1-chloro-1-phenylnonan-2-one
CID 81236884
2-methyl-3-phenyloctadec-1-en-4-one
CID 23168846
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
[[(E)-4-methyldec-3-en-5-yl]-phenylphosphoryl]benzene
CID 10021038
benzoic acid;octan-2-one
CID 174815510

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphoryl-2-methyltridec-2-en-5-one?
The IUPAC name of 4-diphenylphosphoryl-2-methyltridec-2-en-5-one (CID 84820800) is 4-diphenylphosphoryl-2-methyltridec-2-en-5-one.
What is the SMILES notation for 4-diphenylphosphoryl-2-methyltridec-2-en-5-one?
The canonical SMILES for 4-diphenylphosphoryl-2-methyltridec-2-en-5-one is CCCCCCCCC(=O)C(C=C(C)C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphoryl-2-methyltridec-2-en-5-one?
The InChIKey is OXAUEEWMXMZJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P/c1-4-5-6-7-8-15-20-25(27)26(21-22(2)3)29(28,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,21,26H,4-8,15,20H2,1-3H3.
What are the key properties of 4-diphenylphosphoryl-2-methyltridec-2-en-5-one?
4-diphenylphosphoryl-2-methyltridec-2-en-5-one has a molecular weight of 410.54 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphoryl-2-methyltridec-2-en-5-one is sourced from PubChem (CID 84820800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).