3-diethoxyphosphorylpenta-1,3-diene

C9H17O3P — CID 86179260

IUPAC3-diethoxyphosphorylpenta-1,3-diene
SMILESC=CC(=CC)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(6-2)13(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3
InChIKeyBMHLLKLHEYTFFJ-UHFFFAOYSA-N
MW204.21 g/mol
LogP3.34
Rot. Bonds6

About 3-diethoxyphosphorylpenta-1,3-diene

3-diethoxyphosphorylpenta-1,3-diene (PubChem CID 86179260) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is 3-diethoxyphosphorylpenta-1,3-diene.

Molecular Properties

Compound Name3-diethoxyphosphorylpenta-1,3-diene
PubChem CID86179260
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name3-diethoxyphosphorylpenta-1,3-diene
SMILESC=CC(=CC)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(6-2)13(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3
InChIKeyBMHLLKLHEYTFFJ-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 53.34
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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Related Compounds

Phosphinic acid, diallyl-, propyl ester
CID 120311
Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Phosphonic acid, allyl-, dibutyl ester
CID 199692
Phosphonic acid, propyl-, diallyl ester
CID 3056462
1,4-Bis(diethoxy-phosphinyl)-2-butene
CID 280285
Diethyl buta-1,3-dien-2-ylphosphonate
CID 12482372
(Z)-1-diethoxyphosphoryl-1-fluorobut-2-ene
CID 11042014
(1Z)-1-diethoxyphosphoryl-1-fluorobuta-1,3-diene
CID 135080814
(1E)-1-diethoxyphosphoryl-1-fluorobuta-1,3-diene
CID 135080968
Diethyl (5-methylhexa-1,3,4-trien-3-yl)phosphonate
CID 12520739
Tetraethyl 2-butene-1,4-diphosphonate
CID 6509030
(1E)-1-diethoxyphosphoryl-buta-1,3-diene
CID 11446819

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpenta-1,3-diene?
The IUPAC name of 3-diethoxyphosphorylpenta-1,3-diene (CID 86179260) is 3-diethoxyphosphorylpenta-1,3-diene.
What is the SMILES notation for 3-diethoxyphosphorylpenta-1,3-diene?
The canonical SMILES for 3-diethoxyphosphorylpenta-1,3-diene is C=CC(=CC)P(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphorylpenta-1,3-diene?
The InChIKey is BMHLLKLHEYTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3P/c1-5-9(6-2)13(10,11-7-3)12-8-4/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 3-diethoxyphosphorylpenta-1,3-diene?
3-diethoxyphosphorylpenta-1,3-diene has a molecular weight of 204.21 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpenta-1,3-diene is sourced from PubChem (CID 86179260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).