(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene

C7H12ClO3P — CID 15564799

IUPAC(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene
SMILESC=C(C)/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C7H12ClO3P/c1-6(2)7(5-8)12(9,10-3)11-4/h5H,1H2,2-4H3/b7-5+
InChIKeyUUXJJKCMEADZMD-FNORWQNLSA-N
MW210.60 g/mol
LogP3.13
Rot. Bonds4

About (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene

(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene (PubChem CID 15564799) has the molecular formula C7H12ClO3P and a molecular weight of 210.60 g/mol. Its IUPAC name is (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene
PubChem CID15564799
Molecular FormulaC7H12ClO3P
Molecular Weight210.60 g/mol
Exact Mass210.02
IUPAC Name(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene
SMILESC=C(C)/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C7H12ClO3P/c1-6(2)7(5-8)12(9,10-3)11-4/h5H,1H2,2-4H3/b7-5+
InChIKeyUUXJJKCMEADZMD-FNORWQNLSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.60
LogP ≤ 53.13
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-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene (CID 15564799) is (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene is C=C(C)/C(=C\Cl)P(=O)(OC)OC.
What is the InChIKey of (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene?
The InChIKey is UUXJJKCMEADZMD-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12ClO3P/c1-6(2)7(5-8)12(9,10-3)11-4/h5H,1H2,2-4H3/b7-5+.
What are the key properties of (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene?
(1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene has a molecular weight of 210.60 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chloro-2-dimethoxyphosphoryl-3-methylbuta-1,3-diene is sourced from PubChem (CID 15564799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).