3-chloropentan-3-yloxy-hydroxy-oxophosphanium

C5H11ClO3P+ — CID 87677652

IUPAC3-chloropentan-3-yloxy-hydroxy-oxophosphanium
SMILESCCC(Cl)(CC)O[P+](=O)O
InChIInChI=1S/C5H10ClO3P/c1-3-5(6,4-2)9-10(7)8/h3-4H2,1-2H3/p+1
InChIKeyIKOKCWNTEACPKI-UHFFFAOYSA-O
MW185.57 g/mol
LogP2.41
Rot. Bonds4

About 3-chloropentan-3-yloxy-hydroxy-oxophosphanium

3-chloropentan-3-yloxy-hydroxy-oxophosphanium (PubChem CID 87677652) has the molecular formula C5H11ClO3P+ and a molecular weight of 185.57 g/mol. Its IUPAC name is 3-chloropentan-3-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-chloropentan-3-yloxy-hydroxy-oxophosphanium
PubChem CID87677652
Molecular FormulaC5H11ClO3P+
Molecular Weight185.57 g/mol
Exact Mass185.01
IUPAC Name3-chloropentan-3-yloxy-hydroxy-oxophosphanium
SMILESCCC(Cl)(CC)O[P+](=O)O
InChIInChI=1S/C5H10ClO3P/c1-3-5(6,4-2)9-10(7)8/h3-4H2,1-2H3/p+1
InChIKeyIKOKCWNTEACPKI-UHFFFAOYSA-O
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-chloropentan-3-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 3-chloropentan-3-yloxy-hydroxy-oxophosphanium (CID 87677652) is 3-chloropentan-3-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-chloropentan-3-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-chloropentan-3-yloxy-hydroxy-oxophosphanium is CCC(Cl)(CC)O[P+](=O)O.
What is the InChIKey of 3-chloropentan-3-yloxy-hydroxy-oxophosphanium?
The InChIKey is IKOKCWNTEACPKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10ClO3P/c1-3-5(6,4-2)9-10(7)8/h3-4H2,1-2H3/p+1.
What are the key properties of 3-chloropentan-3-yloxy-hydroxy-oxophosphanium?
3-chloropentan-3-yloxy-hydroxy-oxophosphanium has a molecular weight of 185.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropentan-3-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87677652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).