5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one

C30H37OP — CID 13028093

IUPAC5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
SMILESCCCCCCC(=O)C(CCCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37OP/c1-3-5-7-17-24-29(31)30(25-6-4-2)32(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23H,3-7,17,24-25H2,1-2H3
InChIKeyUBLPBMLHBMEVAA-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.88
Rot. Bonds12

About 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one

5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one (PubChem CID 13028093) has the molecular formula C30H37OP and a molecular weight of 444.60 g/mol. Its IUPAC name is 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one.

Molecular Properties

Compound Name5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
PubChem CID13028093
Molecular FormulaC30H37OP
Molecular Weight444.60 g/mol
Exact Mass444.26
IUPAC Name5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
SMILESCCCCCCC(=O)C(CCCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37OP/c1-3-5-7-17-24-29(31)30(25-6-4-2)32(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23H,3-7,17,24-25H2,1-2H3
InChIKeyUBLPBMLHBMEVAA-UHFFFAOYSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxotetradecanoyl)benzoic acid
CID 139595618
triphenyl(1-trimethylsilylhexylidene)-lambda5-phosphane
CID 15014397
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
1-phenylheptadecan-1-one
CID 577626
1,1'-biphenyl;heptadecan-9-one
CID 19613965
decanoate;phenylmercury(1+)
CID 70457724
calcium;hydride;octadecanoic acid;phenol
CID 173411979
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545
heptanoate;triphenylsulfanium
CID 87067214

Frequently Asked Questions

What is the IUPAC name of 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one?
The IUPAC name of 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one (CID 13028093) is 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one.
What is the SMILES notation for 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one?
The canonical SMILES for 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one is CCCCCCC(=O)C(CCCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one?
The InChIKey is UBLPBMLHBMEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37OP/c1-3-5-7-17-24-29(31)30(25-6-4-2)32(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23H,3-7,17,24-25H2,1-2H3.
What are the key properties of 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one?
5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one has a molecular weight of 444.60 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one is sourced from PubChem (CID 13028093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).