ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate

C26H46NO6P — CID 10345855

IUPACethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)C(=O)N(C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46NO6P/c1-9-31-26(29)24(20-34(30,32-10-2)33-11-3)25(28)27(8)19-18-23(7)17-13-16-22(6)15-12-14-21(4)5/h14,16,18,24H,9-13,15,17,19-20H2,1-8H3/b22-16+,23-18+
InChIKeyURDDZDFSZDUGAA-NERIYXGDSA-N
MW499.63 g/mol
LogP6.31
Rot. Bonds17

About ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate

ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate (PubChem CID 10345855) has the molecular formula C26H46NO6P and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate
PubChem CID10345855
Molecular FormulaC26H46NO6P
Molecular Weight499.63 g/mol
Exact Mass499.31
IUPAC Nameethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)C(=O)N(C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46NO6P/c1-9-31-26(29)24(20-34(30,32-10-2)33-11-3)25(28)27(8)19-18-23(7)17-13-16-22(6)15-12-14-21(4)5/h14,16,18,24H,9-13,15,17,19-20H2,1-8H3/b22-16+,23-18+
InChIKeyURDDZDFSZDUGAA-NERIYXGDSA-N
XLogP6.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate (CID 10345855) is ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate is CCOC(=O)C(CP(=O)(OCC)OCC)C(=O)N(C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate?
The InChIKey is URDDZDFSZDUGAA-NERIYXGDSA-N. The full InChI is InChI=1S/C26H46NO6P/c1-9-31-26(29)24(20-34(30,32-10-2)33-11-3)25(28)27(8)19-18-23(7)17-13-16-22(6)15-12-14-21(4)5/h14,16,18,24H,9-13,15,17,19-20H2,1-8H3/b22-16+,23-18+.
What are the key properties of ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate?
ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate has a molecular weight of 499.63 g/mol, XLogP of 6.31, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxyphosphorylmethyl)-3-[methyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]-3-oxopropanoate is sourced from PubChem (CID 10345855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).