7-diethoxyphosphoryltrideca-1,3,7-triene

C17H31O3P — CID 54286894

IUPAC7-diethoxyphosphoryltrideca-1,3,7-triene
SMILESC=CC=CCCC(=CCCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H31O3P/c1-5-9-11-13-15-17(16-14-12-10-6-2)21(18,19-7-3)20-8-4/h5,9,11,16H,1,6-8,10,12-15H2,2-4H3
InChIKeyRUTHOXRLNZHMAE-UHFFFAOYSA-N
MW314.41 g/mol
LogP6.24
Rot. Bonds13

About 7-diethoxyphosphoryltrideca-1,3,7-triene

7-diethoxyphosphoryltrideca-1,3,7-triene (PubChem CID 54286894) has the molecular formula C17H31O3P and a molecular weight of 314.41 g/mol. Its IUPAC name is 7-diethoxyphosphoryltrideca-1,3,7-triene.

Molecular Properties

Compound Name7-diethoxyphosphoryltrideca-1,3,7-triene
PubChem CID54286894
Molecular FormulaC17H31O3P
Molecular Weight314.41 g/mol
Exact Mass314.20
IUPAC Name7-diethoxyphosphoryltrideca-1,3,7-triene
SMILESC=CC=CCCC(=CCCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H31O3P/c1-5-9-11-13-15-17(16-14-12-10-6-2)21(18,19-7-3)20-8-4/h5,9,11,16H,1,6-8,10,12-15H2,2-4H3
InChIKeyRUTHOXRLNZHMAE-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 56.24
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-diethoxyphosphoryl-1-fluorooct-2-ene
CID 100929330
(E)-1-diethoxyphosphoryloct-2-ene
CID 10444695
4-Diethoxyphosphorylcyclohexene
CID 85519806
1-Diethoxyphosphorylcyclohexene
CID 10560750
Diethoxyphosphorylcyclopentene
CID 10774533
(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
Methyl arachidonyl phosphonate
CID 87075042
Diethyl (9z,12z)-octadeca-9,12-dien-1-ylphosphonate
CID 150186425
Octadeca-1,3-dienyl dihydrogen phosphate
CID 78411250
[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]-methylphosphoryl] hypofluorite
CID 87429198
1-[Fluoro(methyl)phosphoryl]oxynonadeca-4,7,10,13-tetraene
CID 173801624
(E)-4-diethoxyphosphoryloct-4-ene
CID 12160036

Frequently Asked Questions

What is the IUPAC name of 7-diethoxyphosphoryltrideca-1,3,7-triene?
The IUPAC name of 7-diethoxyphosphoryltrideca-1,3,7-triene (CID 54286894) is 7-diethoxyphosphoryltrideca-1,3,7-triene.
What is the SMILES notation for 7-diethoxyphosphoryltrideca-1,3,7-triene?
The canonical SMILES for 7-diethoxyphosphoryltrideca-1,3,7-triene is C=CC=CCCC(=CCCCCC)P(=O)(OCC)OCC.
What is the InChIKey of 7-diethoxyphosphoryltrideca-1,3,7-triene?
The InChIKey is RUTHOXRLNZHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O3P/c1-5-9-11-13-15-17(16-14-12-10-6-2)21(18,19-7-3)20-8-4/h5,9,11,16H,1,6-8,10,12-15H2,2-4H3.
What are the key properties of 7-diethoxyphosphoryltrideca-1,3,7-triene?
7-diethoxyphosphoryltrideca-1,3,7-triene has a molecular weight of 314.41 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diethoxyphosphoryltrideca-1,3,7-triene is sourced from PubChem (CID 54286894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).