dihydroxy(oxo)phosphanium;1,2-dioctylbenzene

C22H40O3P+ — CID 67709665

IUPACdihydroxy(oxo)phosphanium;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=[P+](O)O
InChIInChI=1S/C22H38.HO3P/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;1-4(2)3/h15-16,19-20H,3-14,17-18H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyMTJWUFKEXDJAQX-UHFFFAOYSA-O
MW383.53 g/mol
LogP7.12
Rot. Bonds14

About dihydroxy(oxo)phosphanium;1,2-dioctylbenzene

dihydroxy(oxo)phosphanium;1,2-dioctylbenzene (PubChem CID 67709665) has the molecular formula C22H40O3P+ and a molecular weight of 383.53 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;1,2-dioctylbenzene.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;1,2-dioctylbenzene
PubChem CID67709665
Molecular FormulaC22H40O3P+
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Namedihydroxy(oxo)phosphanium;1,2-dioctylbenzene
SMILESCCCCCCCCc1ccccc1CCCCCCCC.O=[P+](O)O
InChIInChI=1S/C22H38.HO3P/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;1-4(2)3/h15-16,19-20H,3-14,17-18H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyMTJWUFKEXDJAQX-UHFFFAOYSA-O
XLogP7.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
1,2-didecylbenzene;phosphonous acid
CID 70526437
(2-octylphenyl)methanol
CID 19826681
hydroxy-(2-octylphenoxy)-oxophosphanium
CID 67546682

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;1,2-dioctylbenzene?
The IUPAC name of dihydroxy(oxo)phosphanium;1,2-dioctylbenzene (CID 67709665) is dihydroxy(oxo)phosphanium;1,2-dioctylbenzene.
What is the SMILES notation for dihydroxy(oxo)phosphanium;1,2-dioctylbenzene?
The canonical SMILES for dihydroxy(oxo)phosphanium;1,2-dioctylbenzene is CCCCCCCCc1ccccc1CCCCCCCC.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;1,2-dioctylbenzene?
The InChIKey is MTJWUFKEXDJAQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H38.HO3P/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2;1-4(2)3/h15-16,19-20H,3-14,17-18H2,1-2H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;1,2-dioctylbenzene?
dihydroxy(oxo)phosphanium;1,2-dioctylbenzene has a molecular weight of 383.53 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;1,2-dioctylbenzene is sourced from PubChem (CID 67709665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).