ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate

C20H34FO6P — CID 25229443

IUPACethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C(F)=C(\C)CCC=C(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C20H34FO6P/c1-7-24-20(22)15-18(27-28(23,25-8-2)26-9-3)13-14-19(21)17(6)12-10-11-16(4)5/h11,15H,7-10,12-14H2,1-6H3/b18-15-,19-17-
InChIKeyFCQFZIRRXHFQLC-CVCNAQRLSA-N
MW420.46 g/mol
LogP6.40
Rot. Bonds14

About ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate

ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 25229443) has the molecular formula C20H34FO6P and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate
PubChem CID25229443
Molecular FormulaC20H34FO6P
Molecular Weight420.46 g/mol
Exact Mass420.21
IUPAC Nameethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(/CC/C(F)=C(\C)CCC=C(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C20H34FO6P/c1-7-24-20(22)15-18(27-28(23,25-8-2)26-9-3)13-14-19(21)17(6)12-10-11-16(4)5/h11,15H,7-10,12-14H2,1-6H3/b18-15-,19-17-
InChIKeyFCQFZIRRXHFQLC-CVCNAQRLSA-N
XLogP6.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10810306
CID 10810306
CID 92017029
CID 92017029
CID 134933288
CID 134933288
CID 134974675
CID 134974675
CID 10763738
CID 10763738
CID 57104047
CID 57104047
CID 58696425
CID 58696425
CID 72394595
CID 72394595
CID 85275438
CID 85275438
CID 88574232
CID 88574232
CID 140335309
CID 140335309
CID 162229958
CID 162229958

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate (CID 25229443) is ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate is CCOC(=O)/C=C(/CC/C(F)=C(\C)CCC=C(C)C)OP(=O)(OCC)OCC.
What is the InChIKey of ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate?
The InChIKey is FCQFZIRRXHFQLC-CVCNAQRLSA-N. The full InChI is InChI=1S/C20H34FO6P/c1-7-24-20(22)15-18(27-28(23,25-8-2)26-9-3)13-14-19(21)17(6)12-10-11-16(4)5/h11,15H,7-10,12-14H2,1-6H3/b18-15-,19-17-.
What are the key properties of ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate?
ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 420.46 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,6Z)-3-diethoxyphosphoryloxy-6-fluoro-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 25229443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).