1-diethoxyphosphorylpenta-1,3-diene

C9H17O3P — CID 85440081

IUPAC1-diethoxyphosphorylpenta-1,3-diene
SMILESCC=CC=CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h4,7-9H,5-6H2,1-3H3
InChIKeyOGJVWSFHBXWSJO-UHFFFAOYSA-N
MW204.21 g/mol
LogP3.34
Rot. Bonds6

About 1-diethoxyphosphorylpenta-1,3-diene

1-diethoxyphosphorylpenta-1,3-diene (PubChem CID 85440081) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is 1-diethoxyphosphorylpenta-1,3-diene.

Molecular Properties

Compound Name1-diethoxyphosphorylpenta-1,3-diene
PubChem CID85440081
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name1-diethoxyphosphorylpenta-1,3-diene
SMILESCC=CC=CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h4,7-9H,5-6H2,1-3H3
InChIKeyOGJVWSFHBXWSJO-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
Phosphinic acid, diallyl-, ethyl ester
CID 120374
Diethyl allylphosphonate
CID 573014
Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Phosphonic acid, allyl-, dibutyl ester
CID 199692
Phosphonic acid, propyl-, diallyl ester
CID 3056462
Diethyl 3-butenylphosphonate
CID 10997850
1,4-Bis(diethoxy-phosphinyl)-2-butene
CID 280285
Diethyl (1E)-prop-1-en-1-ylphosphonate
CID 5702572
[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
Diethyl buta-1,3-dien-2-ylphosphonate
CID 12482372

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylpenta-1,3-diene?
The IUPAC name of 1-diethoxyphosphorylpenta-1,3-diene (CID 85440081) is 1-diethoxyphosphorylpenta-1,3-diene.
What is the SMILES notation for 1-diethoxyphosphorylpenta-1,3-diene?
The canonical SMILES for 1-diethoxyphosphorylpenta-1,3-diene is CC=CC=CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylpenta-1,3-diene?
The InChIKey is OGJVWSFHBXWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3P/c1-4-7-8-9-13(10,11-5-2)12-6-3/h4,7-9H,5-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylpenta-1,3-diene?
1-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 1-diethoxyphosphorylpenta-1,3-diene is sourced from PubChem (CID 85440081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).