2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid

C11H21O7P — CID 58260443

IUPAC2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid
SMILESC=CC(=O)OCCCCC(C)OOCCP(=O)(O)O
InChIInChI=1S/C11H21O7P/c1-3-11(12)16-7-5-4-6-10(2)18-17-8-9-19(13,14)15/h3,10H,1,4-9H2,2H3,(H2,13,14,15)
InChIKeyGVOJOTSEKWEXEA-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.40
Rot. Bonds11

About 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid

2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid (PubChem CID 58260443) has the molecular formula C11H21O7P and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid.

Molecular Properties

Compound Name2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid
PubChem CID58260443
Molecular FormulaC11H21O7P
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid
SMILESC=CC(=O)OCCCCC(C)OOCCP(=O)(O)O
InChIInChI=1S/C11H21O7P/c1-3-11(12)16-7-5-4-6-10(2)18-17-8-9-19(13,14)15/h3,10H,1,4-9H2,2H3,(H2,13,14,15)
InChIKeyGVOJOTSEKWEXEA-UHFFFAOYSA-N
XLogP1.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
CID 141274929
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
12-phosphonooxydodecan-2-yl prop-2-enoate
CID 141003754
6-prop-2-enoyloxyhexan-2-yl 2,2-dimethylpropanoate
CID 175274876
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
4-methoxybutyl prop-2-enoate
CID 22321356
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835

Frequently Asked Questions

What is the IUPAC name of 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid?
The IUPAC name of 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid (CID 58260443) is 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid.
What is the SMILES notation for 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid?
The canonical SMILES for 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid is C=CC(=O)OCCCCC(C)OOCCP(=O)(O)O.
What is the InChIKey of 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid?
The InChIKey is GVOJOTSEKWEXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O7P/c1-3-11(12)16-7-5-4-6-10(2)18-17-8-9-19(13,14)15/h3,10H,1,4-9H2,2H3,(H2,13,14,15).
What are the key properties of 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid?
2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid has a molecular weight of 296.26 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-prop-2-enoyloxyhexan-2-ylperoxy)ethylphosphonic acid is sourced from PubChem (CID 58260443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).