tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium

C30H48O3P+ — CID 134942776

IUPACtributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(=C=C(O)CCCC/C=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C30H47O3P/c1-5-9-23-34(24-10-6-2,25-11-7-3)29(27-19-15-14-16-20-27)26-28(31)21-17-12-13-18-22-30(32)33-8-4/h14-16,18-20,22H,5-13,17,21,23-25H2,1-4H3/p+1/b22-18+
InChIKeyVKYZJVAWUUSWLW-RELWKKBWSA-O
MW487.69 g/mol
LogP9.17
Rot. Bonds18

About tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium

tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium (PubChem CID 134942776) has the molecular formula C30H48O3P+ and a molecular weight of 487.69 g/mol. Its IUPAC name is tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium.

Molecular Properties

Compound Nametributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium
PubChem CID134942776
Molecular FormulaC30H48O3P+
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC Nametributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)C(=C=C(O)CCCC/C=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C30H47O3P/c1-5-9-23-34(24-10-6-2,25-11-7-3)29(27-19-15-14-16-20-27)26-28(31)21-17-12-13-18-22-30(32)33-8-4/h14-16,18-20,22H,5-13,17,21,23-25H2,1-4H3/p+1/b22-18+
InChIKeyVKYZJVAWUUSWLW-RELWKKBWSA-O
XLogP9.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
ethyl 13-methyltetradec-2-enoate
CID 71332881
phenacyl octadec-6-enoate
CID 71430261
ethyl (E)-7-phenylhept-6-enoate
CID 134964924

Frequently Asked Questions

What is the IUPAC name of tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium?
The IUPAC name of tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium (CID 134942776) is tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium.
What is the SMILES notation for tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium?
The canonical SMILES for tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium is CCCC[P+](CCCC)(CCCC)C(=C=C(O)CCCC/C=C/C(=O)OCC)c1ccccc1.
What is the InChIKey of tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium?
The InChIKey is VKYZJVAWUUSWLW-RELWKKBWSA-O. The full InChI is InChI=1S/C30H47O3P/c1-5-9-23-34(24-10-6-2,25-11-7-3)29(27-19-15-14-16-20-27)26-28(31)21-17-12-13-18-22-30(32)33-8-4/h14-16,18-20,22H,5-13,17,21,23-25H2,1-4H3/p+1/b22-18+.
What are the key properties of tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium?
tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium has a molecular weight of 487.69 g/mol, XLogP of 9.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(8E)-10-ethoxy-3-hydroxy-10-oxo-1-phenyldeca-1,2,8-trienyl]phosphanium is sourced from PubChem (CID 134942776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).