ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate

C21H39O7P — CID 11281946

IUPACethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
SMILESCCOC(=O)C(CC/C=C(\C)CCCOC1CCCCO1)P(=O)(OCC)OCC
InChIInChI=1S/C21H39O7P/c1-5-24-21(22)19(29(23,27-6-2)28-7-3)14-10-12-18(4)13-11-17-26-20-15-8-9-16-25-20/h12,19-20H,5-11,13-17H2,1-4H3/b18-12+
InChIKeyVUGPGRDXMYDVPY-LDADJPATSA-N
MW434.51 g/mol
LogP5.23
Rot. Bonds15

About ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate

ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate (PubChem CID 11281946) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
PubChem CID11281946
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
SMILESCCOC(=O)C(CC/C=C(\C)CCCOC1CCCCO1)P(=O)(OCC)OCC
InChIInChI=1S/C21H39O7P/c1-5-24-21(22)19(29(23,27-6-2)28-7-3)14-10-12-18(4)13-11-17-26-20-15-8-9-16-25-20/h12,19-20H,5-11,13-17H2,1-4H3/b18-12+
InChIKeyVUGPGRDXMYDVPY-LDADJPATSA-N
XLogP5.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(Z)-6-chloro-4-methylhex-4-enoxy]oxane
CID 102410963
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
CID 121355402
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]butoxy]oxane
CID 91259156
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
ethyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 15839787
tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726389
(2S)-2-(10-diethoxyphosphoryldecoxy)oxolane
CID 129383709
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate (CID 11281946) is ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate is CCOC(=O)C(CC/C=C(\C)CCCOC1CCCCO1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate?
The InChIKey is VUGPGRDXMYDVPY-LDADJPATSA-N. The full InChI is InChI=1S/C21H39O7P/c1-5-24-21(22)19(29(23,27-6-2)28-7-3)14-10-12-18(4)13-11-17-26-20-15-8-9-16-25-20/h12,19-20H,5-11,13-17H2,1-4H3/b18-12+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate?
ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate has a molecular weight of 434.51 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate is sourced from PubChem (CID 11281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).