[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate

C14H27O6P — CID 151037759

IUPAC[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(O)OCCCCCCCCCCC
InChIInChI=1S/C14H27O6P/c1-3-5-6-7-8-9-10-11-12-13-18-21(16,17)20-19-14(15)4-2/h4H,2-3,5-13H2,1H3,(H,16,17)
InChIKeyMBKXHNOCKRCYBZ-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.30
Rot. Bonds14

About [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate

[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate (PubChem CID 151037759) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate.

Molecular Properties

Compound Name[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
PubChem CID151037759
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Name[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(O)OCCCCCCCCCCC
InChIInChI=1S/C14H27O6P/c1-3-5-6-7-8-9-10-11-12-13-18-21(16,17)20-19-14(15)4-2/h4H,2-3,5-13H2,1H3,(H,16,17)
InChIKeyMBKXHNOCKRCYBZ-UHFFFAOYSA-N
XLogP4.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
bis(amino prop-2-enoate);hexyl dihydrogen phosphate
CID 172853475
decyl prop-2-eneperoxoate
CID 151851991
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
acetic acid;dioctyl hydrogen phosphate
CID 175176967

Frequently Asked Questions

What is the IUPAC name of [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate?
The IUPAC name of [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate (CID 151037759) is [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate.
What is the SMILES notation for [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate?
The canonical SMILES for [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate is C=CC(=O)OOP(=O)(O)OCCCCCCCCCCC.
What is the InChIKey of [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate?
The InChIKey is MBKXHNOCKRCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O6P/c1-3-5-6-7-8-9-10-11-12-13-18-21(16,17)20-19-14(15)4-2/h4H,2-3,5-13H2,1H3,(H,16,17).
What are the key properties of [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate?
[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate has a molecular weight of 322.34 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate is sourced from PubChem (CID 151037759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).