ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate

C26H46NO6P — CID 10458623

IUPACethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)C(=O)NCC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46NO6P/c1-8-31-26(29)24(20-34(30,32-9-2)33-10-3)25(28)27-19-13-18-23(7)17-12-16-22(6)15-11-14-21(4)5/h14,16,18,24H,8-13,15,17,19-20H2,1-7H3,(H,27,28)/b22-16+,23-18+
InChIKeyJJMWBLMPXCAQPQ-NERIYXGDSA-N
MW499.63 g/mol
LogP6.36
Rot. Bonds18

About ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate

ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate (PubChem CID 10458623) has the molecular formula C26H46NO6P and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate
PubChem CID10458623
Molecular FormulaC26H46NO6P
Molecular Weight499.63 g/mol
Exact Mass499.31
IUPAC Nameethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)C(=O)NCC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46NO6P/c1-8-31-26(29)24(20-34(30,32-9-2)33-10-3)25(28)27-19-13-18-23(7)17-12-16-22(6)15-11-14-21(4)5/h14,16,18,24H,8-13,15,17,19-20H2,1-7H3,(H,27,28)/b22-16+,23-18+
InChIKeyJJMWBLMPXCAQPQ-NERIYXGDSA-N
XLogP6.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate
CID 10345855
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
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
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322
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
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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate?
The IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate (CID 10458623) is ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate.
What is the SMILES notation for ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate?
The canonical SMILES for ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate is CCOC(=O)C(CP(=O)(OCC)OCC)C(=O)NCC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate?
The InChIKey is JJMWBLMPXCAQPQ-NERIYXGDSA-N. The full InChI is InChI=1S/C26H46NO6P/c1-8-31-26(29)24(20-34(30,32-9-2)33-10-3)25(28)27-19-13-18-23(7)17-12-16-22(6)15-11-14-21(4)5/h14,16,18,24H,8-13,15,17,19-20H2,1-7H3,(H,27,28)/b22-16+,23-18+.
What are the key properties of ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate?
ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate has a molecular weight of 499.63 g/mol, XLogP of 6.36, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxyphosphorylmethyl)-3-oxo-3-[[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]propanoate is sourced from PubChem (CID 10458623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).