1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane

C8H18ClO2P — CID 86069993

IUPAC1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane
SMILESCC(C)P(=O)(Cl)OCC(C)(C)C
InChIInChI=1S/C8H18ClO2P/c1-7(2)12(9,10)11-6-8(3,4)5/h7H,6H2,1-5H3
InChIKeyPWMJUUWVWZIRQO-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.89
Rot. Bonds3

About 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane

1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane (PubChem CID 86069993) has the molecular formula C8H18ClO2P and a molecular weight of 212.66 g/mol. Its IUPAC name is 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane.

Molecular Properties

Compound Name1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane
PubChem CID86069993
Molecular FormulaC8H18ClO2P
Molecular Weight212.66 g/mol
Exact Mass212.07
IUPAC Name1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane
SMILESCC(C)P(=O)(Cl)OCC(C)(C)C
InChIInChI=1S/C8H18ClO2P/c1-7(2)12(9,10)11-6-8(3,4)5/h7H,6H2,1-5H3
InChIKeyPWMJUUWVWZIRQO-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane?
The IUPAC name of 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane (CID 86069993) is 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane.
What is the SMILES notation for 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane?
The canonical SMILES for 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane is CC(C)P(=O)(Cl)OCC(C)(C)C.
What is the InChIKey of 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane?
The InChIKey is PWMJUUWVWZIRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO2P/c1-7(2)12(9,10)11-6-8(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane?
1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane has a molecular weight of 212.66 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(propan-2-yl)phosphoryl]oxy-2,2-dimethylpropane is sourced from PubChem (CID 86069993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).