3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one

C23H23OP — CID 11078513

IUPAC3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
SMILESCC(C)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23OP/c1-19(2)23(24)18-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3
InChIKeyBNMPDHMKOXPYAY-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.01
Rot. Bonds5

About 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one

3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one (PubChem CID 11078513) has the molecular formula C23H23OP and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
PubChem CID11078513
Molecular FormulaC23H23OP
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
SMILESCC(C)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23OP/c1-19(2)23(24)18-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3
InChIKeyBNMPDHMKOXPYAY-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The IUPAC name of 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one (CID 11078513) is 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one.
What is the SMILES notation for 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The canonical SMILES for 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one is CC(C)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The InChIKey is BNMPDHMKOXPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23OP/c1-19(2)23(24)18-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3.
What are the key properties of 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one has a molecular weight of 346.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one is sourced from PubChem (CID 11078513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).