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

C7H12BrO3P — CID 87620736

IUPACbromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
SMILESC=CCC(C=C)OP(=O)(O)CBr
InChIInChI=1S/C7H12BrO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyROWCMOJZIZVHCC-UHFFFAOYSA-N
MW255.05 g/mol
LogP2.67
Rot. Bonds6

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

bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid (PubChem CID 87620736) has the molecular formula C7H12BrO3P and a molecular weight of 255.05 g/mol. Its IUPAC name is bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid.

Molecular Properties

Compound Namebromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
PubChem CID87620736
Molecular FormulaC7H12BrO3P
Molecular Weight255.05 g/mol
Exact Mass253.97
IUPAC Namebromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
SMILESC=CCC(C=C)OP(=O)(O)CBr
InChIInChI=1S/C7H12BrO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h3-4,7H,1-2,5-6H2,(H,9,10)
InChIKeyROWCMOJZIZVHCC-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 52.67
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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Related Compounds

1-Bromobut-3-en-2-yloxy-hydroxy-oxophosphanium
CID 87187291
Hexa-1,5-dien-3-yl dihydrogen phosphate
CID 87318622
chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid
CID 88734634
Hexa-1,5-dien-3-yloxy(prop-1-en-2-yl)phosphinic acid
CID 88759572
Hexa-1,5-dien-3-yloxy(prop-2-enyl)phosphinic acid
CID 88759708
Chloromethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
CID 88760205
Ethenyl(pent-1-en-3-yloxy)phosphinic acid
CID 88760244
Pent-1-en-3-yloxy(prop-1-en-2-yl)phosphinic acid
CID 88760390
Ethenyl(hexa-1,5-dien-3-yloxy)phosphinic acid
CID 88760750

Frequently Asked Questions

What is the IUPAC name of bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The IUPAC name of bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid (CID 87620736) is bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid.
What is the SMILES notation for bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The canonical SMILES for bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid is C=CCC(C=C)OP(=O)(O)CBr.
What is the InChIKey of bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
The InChIKey is ROWCMOJZIZVHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrO3P/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 bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid?
bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid has a molecular weight of 255.05 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid is sourced from PubChem (CID 87620736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).