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

C8H16ClO3P — CID 14086653

IUPAC4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OC(C)C
InChIInChI=1S/C8H16ClO3P/c1-7(2)5-6-11-13(9,10)12-8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyPUHPJEGHXDJKOA-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.74
Rot. Bonds6

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

4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene (PubChem CID 14086653) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene.

Molecular Properties

Compound Name4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene
PubChem CID14086653
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene
SMILESC=C(C)CCOP(=O)(Cl)OC(C)C
InChIInChI=1S/C8H16ClO3P/c1-7(2)5-6-11-13(9,10)12-8(3)4/h8H,1,5-6H2,2-4H3
InChIKeyPUHPJEGHXDJKOA-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.74
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(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene?
The IUPAC name of 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene (CID 14086653) is 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene.
What is the SMILES notation for 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene?
The canonical SMILES for 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene is C=C(C)CCOP(=O)(Cl)OC(C)C.
What is the InChIKey of 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene?
The InChIKey is PUHPJEGHXDJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-7(2)5-6-11-13(9,10)12-8(3)4/h8H,1,5-6H2,2-4H3.
What are the key properties of 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene?
4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene has a molecular weight of 226.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(propan-2-yloxy)phosphoryl]oxy-2-methylbut-1-ene is sourced from PubChem (CID 14086653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).