oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium

C37H72O6P+ — CID 151620697

IUPACoxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium
SMILESC=CC(=O)[P+](=O)C(OCCCCCCCC)C(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C37H72O6P/c1-6-11-15-19-23-27-31-40-36(44(39)35(38)10-5)37(41-32-28-24-20-16-12-7-2,42-33-29-25-21-17-13-8-3)43-34-30-26-22-18-14-9-4/h10,36H,5-9,11-34H2,1-4H3/q+1
InChIKeyJNQKTYKGBZUAPT-UHFFFAOYSA-N
MW643.95 g/mol
LogP12.01
Rot. Bonds36

About oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium

oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium (PubChem CID 151620697) has the molecular formula C37H72O6P+ and a molecular weight of 643.95 g/mol. Its IUPAC name is oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium.

Molecular Properties

Compound Nameoxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium
PubChem CID151620697
Molecular FormulaC37H72O6P+
Molecular Weight643.95 g/mol
Exact Mass643.51
IUPAC Nameoxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium
SMILESC=CC(=O)[P+](=O)C(OCCCCCCCC)C(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C37H72O6P/c1-6-11-15-19-23-27-31-40-36(44(39)35(38)10-5)37(41-32-28-24-20-16-12-7-2,42-33-29-25-21-17-13-8-3)43-34-30-26-22-18-14-9-4/h10,36H,5-9,11-34H2,1-4H3/q+1
InChIKeyJNQKTYKGBZUAPT-UHFFFAOYSA-N
XLogP12.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.95
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium
CID 150185956
decyl prop-2-eneperoxoate
CID 151851991
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
3-(tributoxymethyl)undec-1-ene
CID 150329897
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
CID 87625374

Frequently Asked Questions

What is the IUPAC name of oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium?
The IUPAC name of oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium (CID 151620697) is oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium.
What is the SMILES notation for oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium?
The canonical SMILES for oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium is C=CC(=O)[P+](=O)C(OCCCCCCCC)C(OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium?
The InChIKey is JNQKTYKGBZUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O6P/c1-6-11-15-19-23-27-31-40-36(44(39)35(38)10-5)37(41-32-28-24-20-16-12-7-2,42-33-29-25-21-17-13-8-3)43-34-30-26-22-18-14-9-4/h10,36H,5-9,11-34H2,1-4H3/q+1.
What are the key properties of oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium?
oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium has a molecular weight of 643.95 g/mol, XLogP of 12.01, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium is sourced from PubChem (CID 151620697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).