2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one

C26H29OP — CID 13468732

IUPAC2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one
SMILESCCCC(C(=O)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29OP/c1-4-14-25(26(27)21(2)3)28(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-21H,4,14H2,1-3H3
InChIKeyKQPVUJDKDPWDGC-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.18
Rot. Bonds7

About 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one

2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one (PubChem CID 13468732) has the molecular formula C26H29OP and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one.

Molecular Properties

Compound Name2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one
PubChem CID13468732
Molecular FormulaC26H29OP
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one
SMILESCCCC(C(=O)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29OP/c1-4-14-25(26(27)21(2)3)28(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-21H,4,14H2,1-3H3
InChIKeyKQPVUJDKDPWDGC-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one?
The IUPAC name of 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one (CID 13468732) is 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one.
What is the SMILES notation for 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one?
The canonical SMILES for 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one is CCCC(C(=O)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one?
The InChIKey is KQPVUJDKDPWDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29OP/c1-4-14-25(26(27)21(2)3)28(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-21H,4,14H2,1-3H3.
What are the key properties of 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one?
2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one has a molecular weight of 388.49 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(triphenyl-lambda5-phosphanylidene)heptan-3-one is sourced from PubChem (CID 13468732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).