[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene

C13H17OP — CID 144725458

IUPAC[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene
SMILESC=C/C=C(\C)P(=O)(CC)c1ccccc1
InChIInChI=1S/C13H17OP/c1-4-9-12(3)15(14,5-2)13-10-7-6-8-11-13/h4,6-11H,1,5H2,2-3H3/b12-9+
InChIKeyRBOBGFRTXDZLCZ-FMIVXFBMSA-N
MW220.25 g/mol
LogP3.78
Rot. Bonds4

About [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene

[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene (PubChem CID 144725458) has the molecular formula C13H17OP and a molecular weight of 220.25 g/mol. Its IUPAC name is [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene.

Molecular Properties

Compound Name[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene
PubChem CID144725458
Molecular FormulaC13H17OP
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene
SMILESC=C/C=C(\C)P(=O)(CC)c1ccccc1
InChIInChI=1S/C13H17OP/c1-4-9-12(3)15(14,5-2)13-10-7-6-8-11-13/h4,6-11H,1,5H2,2-3H3/b12-9+
InChIKeyRBOBGFRTXDZLCZ-FMIVXFBMSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene?
The IUPAC name of [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene (CID 144725458) is [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene.
What is the SMILES notation for [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene?
The canonical SMILES for [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene is C=C/C=C(\C)P(=O)(CC)c1ccccc1.
What is the InChIKey of [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene?
The InChIKey is RBOBGFRTXDZLCZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H17OP/c1-4-9-12(3)15(14,5-2)13-10-7-6-8-11-13/h4,6-11H,1,5H2,2-3H3/b12-9+.
What are the key properties of [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene?
[ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene has a molecular weight of 220.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(2E)-penta-2,4-dien-2-yl]phosphoryl]benzene is sourced from PubChem (CID 144725458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).