(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene

C17H33O3P — CID 102017535

IUPAC(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene
SMILESCCCC/C=C/C(=C/P(=O)(OCC)OCC)CCCCC
InChIInChI=1S/C17H33O3P/c1-5-9-11-13-15-17(14-12-10-6-2)16-21(18,19-7-3)20-8-4/h13,15-16H,5-12,14H2,1-4H3/b15-13+,17-16+
InChIKeyNAJIJDPEFFHUGW-TZSXFDEBSA-N
MW316.42 g/mol
LogP6.46
Rot. Bonds13

About (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene

(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene (PubChem CID 102017535) has the molecular formula C17H33O3P and a molecular weight of 316.42 g/mol. Its IUPAC name is (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene.

Molecular Properties

Compound Name(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene
PubChem CID102017535
Molecular FormulaC17H33O3P
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Name(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene
SMILESCCCC/C=C/C(=C/P(=O)(OCC)OCC)CCCCC
InChIInChI=1S/C17H33O3P/c1-5-9-11-13-15-17(14-12-10-6-2)16-21(18,19-7-3)20-8-4/h13,15-16H,5-12,14H2,1-4H3/b15-13+,17-16+
InChIKeyNAJIJDPEFFHUGW-TZSXFDEBSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[ethoxy(fluoro)phosphoryl]octadec-8-ene
CID 44589212
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
Methyl 9-octadecenyl phosphite
CID 57357331
(E)-1-diethoxyphosphoryl-5-fluoropentadec-2-ene
CID 154714406
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
6-[(1E,3E)-5-diethoxyphosphoryl-3-methylpenta-1,3-dienyl]-1,5,5-trimethylcyclohexene
CID 134841068
(6E,10E)-13-diethoxyphosphoryl-2,6,10-trimethyltrideca-2,6,10-triene
CID 134870879
Diethyl (9z,12z)-octadeca-9,12-dien-1-ylphosphonate
CID 150186425
(1E,4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,4,6,10-tetraene
CID 89272554
(4Z)-4-diethoxyphosphoryl-5-ethylnona-1,4-diene
CID 10589442
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
(E)-1-diethoxyphosphoryl-3-methyloct-2-ene
CID 134894980

Frequently Asked Questions

What is the IUPAC name of (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene?
The IUPAC name of (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene (CID 102017535) is (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene.
What is the SMILES notation for (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene?
The canonical SMILES for (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene is CCCC/C=C/C(=C/P(=O)(OCC)OCC)CCCCC.
What is the InChIKey of (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene?
The InChIKey is NAJIJDPEFFHUGW-TZSXFDEBSA-N. The full InChI is InChI=1S/C17H33O3P/c1-5-9-11-13-15-17(14-12-10-6-2)16-21(18,19-7-3)20-8-4/h13,15-16H,5-12,14H2,1-4H3/b15-13+,17-16+.
What are the key properties of (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene?
(E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene has a molecular weight of 316.42 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7E)-7-(diethoxyphosphorylmethylidene)dodec-5-ene is sourced from PubChem (CID 102017535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).