[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate

C13H25O6P — CID 175468613

IUPAC[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(OCC)OC(CC)CCCCC
InChIInChI=1S/C13H25O6P/c1-5-9-10-11-12(6-2)18-20(15,16-8-4)19-17-13(14)7-3/h7,12H,3,5-6,8-11H2,1-2,4H3
InChIKeyNBZGWZMDTQTPPQ-UHFFFAOYSA-N
MW308.31 g/mol
LogP4.17
Rot. Bonds12

About [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate

[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate (PubChem CID 175468613) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate.

Molecular Properties

Compound Name[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate
PubChem CID175468613
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate
SMILESC=CC(=O)OOP(=O)(OCC)OC(CC)CCCCC
InChIInChI=1S/C13H25O6P/c1-5-9-10-11-12(6-2)18-20(15,16-8-4)19-17-13(14)7-3/h7,12H,3,5-6,8-11H2,1-2,4H3
InChIKeyNBZGWZMDTQTPPQ-UHFFFAOYSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

trioctan-3-yl phosphate
CID 22497520
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
ethanol;octan-3-yl prop-2-enoate
CID 158914224
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
CID 151037759
tridecan-5-yl prop-2-enoate
CID 141073146
copper;octan-3-yl dihydrogen phosphate
CID 174493101
didecan-3-yl hydrogen phosphate
CID 22497654
3-[methoxy(methyl)phosphoryl]oxyoctane
CID 170850834

Frequently Asked Questions

What is the IUPAC name of [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate?
The IUPAC name of [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate (CID 175468613) is [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate.
What is the SMILES notation for [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate?
The canonical SMILES for [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate is C=CC(=O)OOP(=O)(OCC)OC(CC)CCCCC.
What is the InChIKey of [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate?
The InChIKey is NBZGWZMDTQTPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-5-9-10-11-12(6-2)18-20(15,16-8-4)19-17-13(14)7-3/h7,12H,3,5-6,8-11H2,1-2,4H3.
What are the key properties of [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate?
[ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate has a molecular weight of 308.31 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(octan-3-yloxy)phosphoryl] prop-2-eneperoxoate is sourced from PubChem (CID 175468613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).