2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene

C9H18ClO3P — CID 12599948

IUPAC2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)(CC(Cl)=C(C)C)OCC
InChIInChI=1S/C9H18ClO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3
InChIKeyPWKOJRHCEFEXFU-UHFFFAOYSA-N
MW240.67 g/mol
LogP3.79
Rot. Bonds6

About 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene

2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene (PubChem CID 12599948) has the molecular formula C9H18ClO3P and a molecular weight of 240.67 g/mol. Its IUPAC name is 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
PubChem CID12599948
Molecular FormulaC9H18ClO3P
Molecular Weight240.67 g/mol
Exact Mass240.07
IUPAC Name2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)(CC(Cl)=C(C)C)OCC
InChIInChI=1S/C9H18ClO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3
InChIKeyPWKOJRHCEFEXFU-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-methyl-1,2-butadienylphosphonate
CID 380886
2-Dibutoxyphosphoryl-3-methylbut-2-ene
CID 85846062
1-Chloro-1-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 134987925
1-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11020980
1-Diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111804
1,1-Bis(diethoxyphosphoryl)-2,3-dimethylbut-2-ene
CID 134929353
((2E)-3-chlorobut-2-enyl)diethoxyphosphino-1-one
CID 5290270
3-Chloro-1-diethoxyphosphorylbut-2-ene
CID 4641886
4-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11207164
3,4-Dimethyl-1-propoxy-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12495893
3-Chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574698
3-Chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene?
The IUPAC name of 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene (CID 12599948) is 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene.
What is the SMILES notation for 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene?
The canonical SMILES for 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene is CCOP(=O)(CC(Cl)=C(C)C)OCC.
What is the InChIKey of 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene?
The InChIKey is PWKOJRHCEFEXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3.
What are the key properties of 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene?
2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene has a molecular weight of 240.67 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-diethoxyphosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 12599948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).