2-(diethoxyphosphorylmethyl)buta-1,3-diene

C9H17O3P — CID 101364713

IUPAC2-(diethoxyphosphorylmethyl)buta-1,3-diene
SMILESC=CC(=C)CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5H,1,4,6-8H2,2-3H3
InChIKeyXUHUANNLPQDJNI-UHFFFAOYSA-N
MW204.21 g/mol
LogP2.99
Rot. Bonds7

About 2-(diethoxyphosphorylmethyl)buta-1,3-diene

2-(diethoxyphosphorylmethyl)buta-1,3-diene (PubChem CID 101364713) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)buta-1,3-diene
PubChem CID101364713
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name2-(diethoxyphosphorylmethyl)buta-1,3-diene
SMILESC=CC(=C)CP(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5H,1,4,6-8H2,2-3H3
InChIKeyXUHUANNLPQDJNI-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 52.99
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 2-(diethoxyphosphorylmethyl)buta-1,3-diene?
The IUPAC name of 2-(diethoxyphosphorylmethyl)buta-1,3-diene (CID 101364713) is 2-(diethoxyphosphorylmethyl)buta-1,3-diene.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)buta-1,3-diene?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)buta-1,3-diene is C=CC(=C)CP(=O)(OCC)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)buta-1,3-diene?
The InChIKey is XUHUANNLPQDJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5H,1,4,6-8H2,2-3H3.
What are the key properties of 2-(diethoxyphosphorylmethyl)buta-1,3-diene?
2-(diethoxyphosphorylmethyl)buta-1,3-diene has a molecular weight of 204.21 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)buta-1,3-diene is sourced from PubChem (CID 101364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).