oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium

C41H80O7P+ — CID 150185956

IUPACoxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium
SMILESC=CC(=O)[P+](=O)C(CC(OCCCCCCC)(OCCCCCCC)OCCCCCCC)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C41H80O7P/c1-7-13-18-23-28-33-44-40(45-34-29-24-19-14-8-2,46-35-30-25-20-15-9-3)38-41(49(43)39(42)12-6,47-36-31-26-21-16-10-4)48-37-32-27-22-17-11-5/h12H,6-11,13-38H2,1-5H3/q+1
InChIKeyKSIWGIQZQAYFQQ-UHFFFAOYSA-N
MW716.06 g/mol
LogP13.16
Rot. Bonds40

About oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium

oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium (PubChem CID 150185956) has the molecular formula C41H80O7P+ and a molecular weight of 716.06 g/mol. Its IUPAC name is oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium.

Molecular Properties

Compound Nameoxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium
PubChem CID150185956
Molecular FormulaC41H80O7P+
Molecular Weight716.06 g/mol
Exact Mass715.56
IUPAC Nameoxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium
SMILESC=CC(=O)[P+](=O)C(CC(OCCCCCCC)(OCCCCCCC)OCCCCCCC)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C41H80O7P/c1-7-13-18-23-28-33-44-40(45-34-29-24-19-14-8-2,46-35-30-25-20-15-9-3)38-41(49(43)39(42)12-6,47-36-31-26-21-16-10-4)48-37-32-27-22-17-11-5/h12H,6-11,13-38H2,1-5H3/q+1
InChIKeyKSIWGIQZQAYFQQ-UHFFFAOYSA-N
XLogP13.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxo-(1,1,3,3,3-pentaethoxypropyl)-prop-2-enoylphosphanium
CID 150767688
oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium
CID 151620697
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
CID 158117843
decyl prop-2-eneperoxoate
CID 151851991
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
hexyl prop-2-enoate
CID 17259
2,2-didecoxypropanoic acid
CID 101272673
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
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

Frequently Asked Questions

What is the IUPAC name of oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium?
The IUPAC name of oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium (CID 150185956) is oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium.
What is the SMILES notation for oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium?
The canonical SMILES for oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium is C=CC(=O)[P+](=O)C(CC(OCCCCCCC)(OCCCCCCC)OCCCCCCC)(OCCCCCCC)OCCCCCCC.
What is the InChIKey of oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium?
The InChIKey is KSIWGIQZQAYFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O7P/c1-7-13-18-23-28-33-44-40(45-34-29-24-19-14-8-2,46-35-30-25-20-15-9-3)38-41(49(43)39(42)12-6,47-36-31-26-21-16-10-4)48-37-32-27-22-17-11-5/h12H,6-11,13-38H2,1-5H3/q+1.
What are the key properties of oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium?
oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium has a molecular weight of 716.06 g/mol, XLogP of 13.16, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-(1,1,3,3,3-pentaheptoxypropyl)-prop-2-enoylphosphanium is sourced from PubChem (CID 150185956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).