chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid

C7H12ClO3P — CID 88760205

IUPACchloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
SMILESC=CCC(C=C)OP(=O)(O)CCl
InChIInChI=1S/C7H12ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyYQLDQKGKMBIOMQ-UHFFFAOYSA-N
MW210.60 g/mol
LogP2.52
Rot. Bonds6

About chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid

chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid (PubChem CID 88760205) has the molecular formula C7H12ClO3P and a molecular weight of 210.60 g/mol. Its IUPAC name is chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid.

Molecular Properties

Compound Namechloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
PubChem CID88760205
Molecular FormulaC7H12ClO3P
Molecular Weight210.60 g/mol
Exact Mass210.02
IUPAC Namechloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
SMILESC=CCC(C=C)OP(=O)(O)CCl
InChIInChI=1S/C7H12ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyYQLDQKGKMBIOMQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.60
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The IUPAC name of chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid (CID 88760205) is chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid.
What is the SMILES notation for chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The canonical SMILES for chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid is C=CCC(C=C)OP(=O)(O)CCl.
What is the InChIKey of chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The InChIKey is YQLDQKGKMBIOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h3-4,7H,1-2,5-6H2,(H,9,10).
What are the key properties of chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid has a molecular weight of 210.60 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid is sourced from PubChem (CID 88760205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).