1-diethoxyphosphorylocta-1,2-diene

C12H23O3P — CID 13016165

IUPAC1-diethoxyphosphorylocta-1,2-diene
SMILESCCCCCC=C=CP(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h10,12H,4-9H2,1-3H3
InChIKeyXUBVYCHZEHEXAZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP4.50
Rot. Bonds9

About 1-diethoxyphosphorylocta-1,2-diene

1-diethoxyphosphorylocta-1,2-diene (PubChem CID 13016165) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-diethoxyphosphorylocta-1,2-diene.

Molecular Properties

Compound Name1-diethoxyphosphorylocta-1,2-diene
PubChem CID13016165
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name1-diethoxyphosphorylocta-1,2-diene
SMILESCCCCCC=C=CP(=O)(OCC)OCC
InChIInChI=1S/C12H23O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h10,12H,4-9H2,1-3H3
InChIKeyXUBVYCHZEHEXAZ-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.50
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'}

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Related Compounds

Diethyl 3-butenylphosphonate
CID 10997850
Diethyl 1-octen-2-yl-phosphonate
CID 10857821
(E)-1-diethoxyphosphoryloct-1-ene
CID 11032225
Diethyl (2-cyclohexylideneethenyl)phosphonate
CID 12473820
(4-Pentenyl)phosphonic acid diethyl ester
CID 13462469
Diethyl undec-10-en-1-ylphosphonate
CID 23420214
(E)-1-diethoxyphosphoryl-3-fluorohex-1-ene
CID 11322355
(E)-1-diethoxyphosphoryloct-2-ene
CID 10444695
(Z)-1-diethoxyphosphorylhex-1-ene
CID 11063957
4-Diethoxyphosphorylcyclohexene
CID 85519806
5-Diethoxyphosphorylhex-1-ene
CID 85795847
6-Diethoxyphosphorylhept-1-ene
CID 85795853

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylocta-1,2-diene?
The IUPAC name of 1-diethoxyphosphorylocta-1,2-diene (CID 13016165) is 1-diethoxyphosphorylocta-1,2-diene.
What is the SMILES notation for 1-diethoxyphosphorylocta-1,2-diene?
The canonical SMILES for 1-diethoxyphosphorylocta-1,2-diene is CCCCCC=C=CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylocta-1,2-diene?
The InChIKey is XUBVYCHZEHEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylocta-1,2-diene?
1-diethoxyphosphorylocta-1,2-diene has a molecular weight of 246.29 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylocta-1,2-diene is sourced from PubChem (CID 13016165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).