(1E)-1-diethoxyphosphorylbuta-1,3-diene

C8H15O3P — CID 11446819

IUPAC(1E)-1-diethoxyphosphorylbuta-1,3-diene
SMILESC=C/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+
InChIKeyCIMBBEFERGFJOG-BQYQJAHWSA-N
MW190.18 g/mol
LogP2.95
Rot. Bonds6

About (1E)-1-diethoxyphosphorylbuta-1,3-diene

(1E)-1-diethoxyphosphorylbuta-1,3-diene (PubChem CID 11446819) has the molecular formula C8H15O3P and a molecular weight of 190.18 g/mol. Its IUPAC name is (1E)-1-diethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-diethoxyphosphorylbuta-1,3-diene
PubChem CID11446819
Molecular FormulaC8H15O3P
Molecular Weight190.18 g/mol
Exact Mass190.08
IUPAC Name(1E)-1-diethoxyphosphorylbuta-1,3-diene
SMILESC=C/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+
InChIKeyCIMBBEFERGFJOG-BQYQJAHWSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.95
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
1-Ethoxy-2,5-dihydro-1H-1lambda~5~-phosphol-1-one
CID 120334
Phosphinic acid, diallyl-, ethyl ester
CID 120374
Diethyl allylphosphonate
CID 573014
Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Diethyl 3-butenylphosphonate
CID 10997850
Phosphinic acid, diallyl-, isopropyl ester
CID 120310
Phosphonic acid, allyl-, dibutyl ester
CID 199692
3-Phospholene, 1-propoxy-, 1-oxide
CID 199924
Phosphinic acid, allylmethyl-, isopropyl ester
CID 201552
Phosphonic acid, propyl-, diallyl ester
CID 3056462
Dimethyl allylphosphonate
CID 136570

Frequently Asked Questions

What is the IUPAC name of (1E)-1-diethoxyphosphorylbuta-1,3-diene?
The IUPAC name of (1E)-1-diethoxyphosphorylbuta-1,3-diene (CID 11446819) is (1E)-1-diethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-diethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for (1E)-1-diethoxyphosphorylbuta-1,3-diene is C=C/C=C/P(=O)(OCC)OCC.
What is the InChIKey of (1E)-1-diethoxyphosphorylbuta-1,3-diene?
The InChIKey is CIMBBEFERGFJOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7-8H,1,5-6H2,2-3H3/b8-7+.
What are the key properties of (1E)-1-diethoxyphosphorylbuta-1,3-diene?
(1E)-1-diethoxyphosphorylbuta-1,3-diene has a molecular weight of 190.18 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-diethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 11446819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).