oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium

C30H50O3P+ — CID 76541874

IUPACoxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium
SMILESCC(C)=CCCC(C)=CCCC(C)=CCO[P+](=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H50O3P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-32-34(31)33-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3/q+1
InChIKeyDFQVRMZPYTYGKQ-UHFFFAOYSA-N
MW489.70 g/mol
LogP10.52
Rot. Bonds18

About oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium

oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium (PubChem CID 76541874) has the molecular formula C30H50O3P+ and a molecular weight of 489.70 g/mol. Its IUPAC name is oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium.

Molecular Properties

Compound Nameoxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium
PubChem CID76541874
Molecular FormulaC30H50O3P+
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Nameoxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium
SMILESCC(C)=CCCC(C)=CCCC(C)=CCO[P+](=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H50O3P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-32-34(31)33-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3/q+1
InChIKeyDFQVRMZPYTYGKQ-UHFFFAOYSA-N
XLogP10.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Farnesyl pyrophosphate
CID 445713
Geranyl Diphosphate
CID 445995
Geranylgeranyl pyrophosphate
CID 447277
All-trans-nonaprenyl diphosphate
CID 5280650
2-cis,6-trans-Farnesyl diphosphate
CID 445683
2-cis,6-trans,10-trans-Geranylgeranyl diphosphate
CID 5281909
All-trans-hexaprenyl diphosphate
CID 5280413
Octaprenyl diphosphate
CID 5280651
2-Trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
CID 5497105
2-Trans,6-cis-farnesyl diphosphate
CID 10970974
2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
All-trans-decaprenyl diphosphate
CID 5462210

Frequently Asked Questions

What is the IUPAC name of oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium?
The IUPAC name of oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium (CID 76541874) is oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium.
What is the SMILES notation for oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium?
The canonical SMILES for oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium is CC(C)=CCCC(C)=CCCC(C)=CCO[P+](=O)OCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium?
The InChIKey is DFQVRMZPYTYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-32-34(31)33-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3/q+1.
What are the key properties of oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium?
oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium has a molecular weight of 489.70 g/mol, XLogP of 10.52, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)phosphanium is sourced from PubChem (CID 76541874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).