4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene

C10H19Cl2O3P — CID 10859185

IUPAC4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene
SMILESC=CCC(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H19Cl2O3P/c1-6-7-10(11,12)16(13,14-8(2)3)15-9(4)5/h6,8-9H,1,7H2,2-5H3
InChIKeyACWPKQQEOSKJSB-UHFFFAOYSA-N
MW289.14 g/mol
LogP4.74
Rot. Bonds7

About 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene

4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene (PubChem CID 10859185) has the molecular formula C10H19Cl2O3P and a molecular weight of 289.14 g/mol. Its IUPAC name is 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene.

Molecular Properties

Compound Name4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene
PubChem CID10859185
Molecular FormulaC10H19Cl2O3P
Molecular Weight289.14 g/mol
Exact Mass288.04
IUPAC Name4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene
SMILESC=CCC(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H19Cl2O3P/c1-6-7-10(11,12)16(13,14-8(2)3)15-9(4)5/h6,8-9H,1,7H2,2-5H3
InChIKeyACWPKQQEOSKJSB-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene?
The IUPAC name of 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene (CID 10859185) is 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene.
What is the SMILES notation for 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene?
The canonical SMILES for 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene is C=CCC(Cl)(Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene?
The InChIKey is ACWPKQQEOSKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2O3P/c1-6-7-10(11,12)16(13,14-8(2)3)15-9(4)5/h6,8-9H,1,7H2,2-5H3.
What are the key properties of 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene?
4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene has a molecular weight of 289.14 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-4-di(propan-2-yloxy)phosphorylbut-1-ene is sourced from PubChem (CID 10859185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).