(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene

C13H21O3P — CID 146502935

IUPAC(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C=C)CP(=O)(OCC)OCC
InChIInChI=1S/C13H21O3P/c1-5-9-11-13(10-6-2)12-17(14,15-7-3)16-8-4/h5-6,9-11H,1-2,7-8,12H2,3-4H3/b11-9-,13-10+
InChIKeyIUHZRIPWEWVETE-SZJZEYKYSA-N
MW256.28 g/mol
LogP4.11
Rot. Bonds9

About (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene

(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene (PubChem CID 146502935) has the molecular formula C13H21O3P and a molecular weight of 256.28 g/mol. Its IUPAC name is (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene.

Molecular Properties

Compound Name(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene
PubChem CID146502935
Molecular FormulaC13H21O3P
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C=C)CP(=O)(OCC)OCC
InChIInChI=1S/C13H21O3P/c1-5-9-11-13(10-6-2)12-17(14,15-7-3)16-8-4/h5-6,9-11H,1-2,7-8,12H2,3-4H3/b11-9-,13-10+
InChIKeyIUHZRIPWEWVETE-SZJZEYKYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene?
The IUPAC name of (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene (CID 146502935) is (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene.
What is the SMILES notation for (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene?
The canonical SMILES for (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene is C=C/C=C\C(=C/C=C)CP(=O)(OCC)OCC.
What is the InChIKey of (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene?
The InChIKey is IUHZRIPWEWVETE-SZJZEYKYSA-N. The full InChI is InChI=1S/C13H21O3P/c1-5-9-11-13(10-6-2)12-17(14,15-7-3)16-8-4/h5-6,9-11H,1-2,7-8,12H2,3-4H3/b11-9-,13-10+.
What are the key properties of (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene?
(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene has a molecular weight of 256.28 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene is sourced from PubChem (CID 146502935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).