diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene

C27H51O6P2+ — CID 174791343

IUPACdiethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccc(CP(=O)(OCC)OCC)cc1.CCO[P+](=O)OCC
InChIInChI=1S/C23H41O3P.C4H10O3P/c1-4-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27(24,25-5-2)26-6-3;1-3-6-8(5)7-4-2/h17-20H,4-16,21H2,1-3H3;3-4H2,1-2H3/q;+1
InChIKeyGPPAMQYEFNITCH-UHFFFAOYSA-N
MW533.65 g/mol
LogP9.63
Rot. Bonds21

About diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene

diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene (PubChem CID 174791343) has the molecular formula C27H51O6P2+ and a molecular weight of 533.65 g/mol. Its IUPAC name is diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene.

Molecular Properties

Compound Namediethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
PubChem CID174791343
Molecular FormulaC27H51O6P2+
Molecular Weight533.65 g/mol
Exact Mass533.32
IUPAC Namediethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccc(CP(=O)(OCC)OCC)cc1.CCO[P+](=O)OCC
InChIInChI=1S/C23H41O3P.C4H10O3P/c1-4-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27(24,25-5-2)26-6-3;1-3-6-8(5)7-4-2/h17-20H,4-16,21H2,1-3H3;3-4H2,1-2H3/q;+1
InChIKeyGPPAMQYEFNITCH-UHFFFAOYSA-N
XLogP9.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-difluoro-3,6-dioctylbenzene
CID 101201802
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
oxo-bis[tris(4-nonylphenyl)silyloxy]phosphanium
CID 87716483
bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium
CID 70126892
[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
CID 87175618
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-butyl-4-nonylbenzene
CID 59545302
tris(4-hexadecylphenyl) phosphate
CID 139663142
1-diphenylphosphoryl-4-octylbenzene
CID 154968938
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187

Frequently Asked Questions

What is the IUPAC name of diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene?
The IUPAC name of diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene (CID 174791343) is diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene.
What is the SMILES notation for diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene?
The canonical SMILES for diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene is CCCCCCCCCCCCc1ccc(CP(=O)(OCC)OCC)cc1.CCO[P+](=O)OCC.
What is the InChIKey of diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene?
The InChIKey is GPPAMQYEFNITCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O3P.C4H10O3P/c1-4-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27(24,25-5-2)26-6-3;1-3-6-8(5)7-4-2/h17-20H,4-16,21H2,1-3H3;3-4H2,1-2H3/q;+1.
What are the key properties of diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene?
diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene has a molecular weight of 533.65 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene is sourced from PubChem (CID 174791343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).