[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene

C17H17OP — CID 11323131

IUPAC[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene
SMILESCC(C)=C=CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17OP/c1-15(2)13-14-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14H,1-2H3
InChIKeySOHAHIARUKKVEP-UHFFFAOYSA-N
MW268.30 g/mol
LogP4.08
Rot. Bonds3

About [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene

[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene (PubChem CID 11323131) has the molecular formula C17H17OP and a molecular weight of 268.30 g/mol. Its IUPAC name is [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene.

Molecular Properties

Compound Name[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene
PubChem CID11323131
Molecular FormulaC17H17OP
Molecular Weight268.30 g/mol
Exact Mass268.10
IUPAC Name[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene
SMILESCC(C)=C=CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17OP/c1-15(2)13-14-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14H,1-2H3
InChIKeySOHAHIARUKKVEP-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 54.08
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-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene?
The IUPAC name of [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene (CID 11323131) is [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene.
What is the SMILES notation for [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene?
The canonical SMILES for [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene is CC(C)=C=CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene?
The InChIKey is SOHAHIARUKKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17OP/c1-15(2)13-14-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14H,1-2H3.
What are the key properties of [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene?
[3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene has a molecular weight of 268.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbuta-1,2-dienyl(phenyl)phosphoryl]benzene is sourced from PubChem (CID 11323131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).