4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

C9H16ClO3P — CID 11207164

IUPAC4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(C=C=C(C)CCl)OCC
InChIInChI=1S/C9H16ClO3P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3
InChIKeyZAADUGPXYGRWPU-UHFFFAOYSA-N
MW238.65 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (PubChem CID 11207164) has the molecular formula C9H16ClO3P and a molecular weight of 238.65 g/mol. Its IUPAC name is 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
PubChem CID11207164
Molecular FormulaC9H16ClO3P
Molecular Weight238.65 g/mol
Exact Mass238.05
IUPAC Name4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(C=C=C(C)CCl)OCC
InChIInChI=1S/C9H16ClO3P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3
InChIKeyZAADUGPXYGRWPU-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The IUPAC name of 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (CID 11207164) is 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.
What is the SMILES notation for 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The canonical SMILES for 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is CCOP(=O)(C=C=C(C)CCl)OCC.
What is the InChIKey of 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The InChIKey is ZAADUGPXYGRWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClO3P/c1-4-12-14(11,13-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3.
What are the key properties of 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene has a molecular weight of 238.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is sourced from PubChem (CID 11207164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).