(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol

C22H37O2P — CID 134977039

IUPAC(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol
SMILESCCCCCCP(=O)(CCCCCC)C(O)/C=C/Cc1ccccc1
InChIInChI=1S/C22H37O2P/c1-3-5-7-12-19-25(24,20-13-8-6-4-2)22(23)18-14-17-21-15-10-9-11-16-21/h9-11,14-16,18,22-23H,3-8,12-13,17,19-20H2,1-2H3/b18-14+
InChIKeyXJIOZVTYDRRCOV-NBVRZTHBSA-N
MW364.51 g/mol
LogP6.63
Rot. Bonds14

About (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol

(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol (PubChem CID 134977039) has the molecular formula C22H37O2P and a molecular weight of 364.51 g/mol. Its IUPAC name is (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol
PubChem CID134977039
Molecular FormulaC22H37O2P
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol
SMILESCCCCCCP(=O)(CCCCCC)C(O)/C=C/Cc1ccccc1
InChIInChI=1S/C22H37O2P/c1-3-5-7-12-19-25(24,20-13-8-6-4-2)22(23)18-14-17-21-15-10-9-11-16-21/h9-11,14-16,18,22-23H,3-8,12-13,17,19-20H2,1-2H3/b18-14+
InChIKeyXJIOZVTYDRRCOV-NBVRZTHBSA-N
XLogP6.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol?
The IUPAC name of (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol (CID 134977039) is (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol is CCCCCCP(=O)(CCCCCC)C(O)/C=C/Cc1ccccc1.
What is the InChIKey of (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol?
The InChIKey is XJIOZVTYDRRCOV-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H37O2P/c1-3-5-7-12-19-25(24,20-13-8-6-4-2)22(23)18-14-17-21-15-10-9-11-16-21/h9-11,14-16,18,22-23H,3-8,12-13,17,19-20H2,1-2H3/b18-14+.
What are the key properties of (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol?
(E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol has a molecular weight of 364.51 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dihexylphosphoryl-4-phenylbut-2-en-1-ol is sourced from PubChem (CID 134977039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).