4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene

C7H14ClO3P — CID 14086640

IUPAC4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OCC
InChIInChI=1S/C7H14ClO3P/c1-4-10-12(8,9)11-6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyHSPOHHZNLSRYKM-UHFFFAOYSA-N
MW212.61 g/mol
LogP3.35
Rot. Bonds6

About 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene

4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene (PubChem CID 14086640) has the molecular formula C7H14ClO3P and a molecular weight of 212.61 g/mol. Its IUPAC name is 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene.

Molecular Properties

Compound Name4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene
PubChem CID14086640
Molecular FormulaC7H14ClO3P
Molecular Weight212.61 g/mol
Exact Mass212.04
IUPAC Name4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OCC
InChIInChI=1S/C7H14ClO3P/c1-4-10-12(8,9)11-6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyHSPOHHZNLSRYKM-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene?
The IUPAC name of 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene (CID 14086640) is 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene.
What is the SMILES notation for 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene?
The canonical SMILES for 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene is C=C(C)CCOP(=O)(Cl)OCC.
What is the InChIKey of 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene?
The InChIKey is HSPOHHZNLSRYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClO3P/c1-4-10-12(8,9)11-6-5-7(2)3/h2,4-6H2,1,3H3.
What are the key properties of 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene?
4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene has a molecular weight of 212.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(ethoxy)phosphoryl]oxy-2-methylbut-1-ene is sourced from PubChem (CID 14086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).