(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene

C9H17O3P — CID 12860731

IUPAC(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene
SMILESC=C/C(C)=C/P(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5,8H,1,6-7H2,2-4H3/b9-8+
InChIKeyVQDQFTJIHFDTMS-CMDGGOBGSA-N
MW204.21 g/mol
LogP3.34
Rot. Bonds6

About (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene

(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene (PubChem CID 12860731) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene
PubChem CID12860731
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene
SMILESC=C/C(C)=C/P(=O)(OCC)OCC
InChIInChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5,8H,1,6-7H2,2-4H3/b9-8+
InChIKeyVQDQFTJIHFDTMS-CMDGGOBGSA-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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene (CID 12860731) is (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene is C=C/C(C)=C/P(=O)(OCC)OCC.
What is the InChIKey of (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene?
The InChIKey is VQDQFTJIHFDTMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H17O3P/c1-5-9(4)8-13(10,11-6-2)12-7-3/h5,8H,1,6-7H2,2-4H3/b9-8+.
What are the key properties of (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene?
(1E)-1-diethoxyphosphoryl-2-methylbuta-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 (1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene is sourced from PubChem (CID 12860731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).