1-chloro-3-di(propan-2-yloxy)phosphorylpropane

C9H20ClO3P — CID 9124920

IUPAC1-chloro-3-di(propan-2-yloxy)phosphorylpropane
SMILESCC(C)OP(=O)(CCCCl)OC(C)C
InChIInChI=1S/C9H20ClO3P/c1-8(2)12-14(11,7-5-6-10)13-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyZSOFQBXBNLFLSK-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.66
Rot. Bonds7

About 1-chloro-3-di(propan-2-yloxy)phosphorylpropane

1-chloro-3-di(propan-2-yloxy)phosphorylpropane (PubChem CID 9124920) has the molecular formula C9H20ClO3P and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-chloro-3-di(propan-2-yloxy)phosphorylpropane.

Molecular Properties

Compound Name1-chloro-3-di(propan-2-yloxy)phosphorylpropane
PubChem CID9124920
Molecular FormulaC9H20ClO3P
Molecular Weight242.68 g/mol
Exact Mass242.08
IUPAC Name1-chloro-3-di(propan-2-yloxy)phosphorylpropane
SMILESCC(C)OP(=O)(CCCCl)OC(C)C
InChIInChI=1S/C9H20ClO3P/c1-8(2)12-14(11,7-5-6-10)13-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyZSOFQBXBNLFLSK-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-di(propan-2-yloxy)phosphorylpropane?
The IUPAC name of 1-chloro-3-di(propan-2-yloxy)phosphorylpropane (CID 9124920) is 1-chloro-3-di(propan-2-yloxy)phosphorylpropane.
What is the SMILES notation for 1-chloro-3-di(propan-2-yloxy)phosphorylpropane?
The canonical SMILES for 1-chloro-3-di(propan-2-yloxy)phosphorylpropane is CC(C)OP(=O)(CCCCl)OC(C)C.
What is the InChIKey of 1-chloro-3-di(propan-2-yloxy)phosphorylpropane?
The InChIKey is ZSOFQBXBNLFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO3P/c1-8(2)12-14(11,7-5-6-10)13-9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-chloro-3-di(propan-2-yloxy)phosphorylpropane?
1-chloro-3-di(propan-2-yloxy)phosphorylpropane has a molecular weight of 242.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-di(propan-2-yloxy)phosphorylpropane is sourced from PubChem (CID 9124920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).