2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide

C8H14ClO3P — CID 23280293

IUPAC2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide
SMILESCC1=CCP(=O)(OC(C)CCCl)O1
InChIInChI=1S/C8H14ClO3P/c1-7(3-5-9)11-13(10)6-4-8(2)12-13/h4,7H,3,5-6H2,1-2H3
InChIKeyWBECTXQRPAPFFK-UHFFFAOYSA-N
MW224.62 g/mol
LogP3.15
Rot. Bonds4

About 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide

2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide (PubChem CID 23280293) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide
PubChem CID23280293
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide
SMILESCC1=CCP(=O)(OC(C)CCCl)O1
InChIInChI=1S/C8H14ClO3P/c1-7(3-5-9)11-13(10)6-4-8(2)12-13/h4,7H,3,5-6H2,1-2H3
InChIKeyWBECTXQRPAPFFK-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 53.15
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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Related Compounds

1-(1-Chloropropan-2-yloxy)-3-methyl-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12753823
1-(3-Chlorobutan-2-yloxy)-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 129987790

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide (CID 23280293) is 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide is CC1=CCP(=O)(OC(C)CCCl)O1.
What is the InChIKey of 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is WBECTXQRPAPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-7(3-5-9)11-13(10)6-4-8(2)12-13/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide?
2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 224.62 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-yloxy)-5-methyl-3H-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 23280293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).