ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate

C38H65O4P — CID 123158651

IUPACethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)CCC=C(C)C)P(OCC)OCC
InChIInChI=1S/C38H65O4P/c1-12-40-37(39)38(43(41-13-2)42-14-3,29-27-35(10)25-17-23-33(8)21-15-19-31(4)5)30-28-36(11)26-18-24-34(9)22-16-20-32(6)7/h19-20,23-24,27-28H,12-18,21-22,25-26,29-30H2,1-11H3
InChIKeyVPIZCDMWSKVCMA-UHFFFAOYSA-N
MW616.91 g/mol
LogP12.29
Rot. Bonds23

About ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate

ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate (PubChem CID 123158651) has the molecular formula C38H65O4P and a molecular weight of 616.91 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate
PubChem CID123158651
Molecular FormulaC38H65O4P
Molecular Weight616.91 g/mol
Exact Mass616.46
IUPAC Nameethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)CCC=C(C)C)P(OCC)OCC
InChIInChI=1S/C38H65O4P/c1-12-40-37(39)38(43(41-13-2)42-14-3,29-27-35(10)25-17-23-33(8)21-15-19-31(4)5)30-28-36(11)26-18-24-34(9)22-16-20-32(6)7/h19-20,23-24,27-28H,12-18,21-22,25-26,29-30H2,1-11H3
InChIKeyVPIZCDMWSKVCMA-UHFFFAOYSA-N
XLogP12.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.91
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
(2Z,6E,10E)-2-ethoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 175768643
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate?
The IUPAC name of ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate (CID 123158651) is ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate.
What is the SMILES notation for ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate?
The canonical SMILES for ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate is CCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CC=C(C)CCC=C(C)CCC=C(C)C)P(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate?
The InChIKey is VPIZCDMWSKVCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65O4P/c1-12-40-37(39)38(43(41-13-2)42-14-3,29-27-35(10)25-17-23-33(8)21-15-19-31(4)5)30-28-36(11)26-18-24-34(9)22-16-20-32(6)7/h19-20,23-24,27-28H,12-18,21-22,25-26,29-30H2,1-11H3.
What are the key properties of ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate?
ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate has a molecular weight of 616.91 g/mol, XLogP of 12.29, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate is sourced from PubChem (CID 123158651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).