1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene

C24H49O3P — CID 76593813

IUPAC1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCOP(=O)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)OCC
InChIInChI=1S/C24H49O3P/c1-8-26-28(25,27-9-2)20-19-24(7)18-12-17-23(6)16-11-15-22(5)14-10-13-21(3)4/h19,21-23H,8-18,20H2,1-7H3
InChIKeyBJMQJKSKZCOQNR-UHFFFAOYSA-N
MW416.63 g/mol
LogP8.64
Rot. Bonds18

About 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene

1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene (PubChem CID 76593813) has the molecular formula C24H49O3P and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene
PubChem CID76593813
Molecular FormulaC24H49O3P
Molecular Weight416.63 g/mol
Exact Mass416.34
IUPAC Name1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene
SMILESCCOP(=O)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)OCC
InChIInChI=1S/C24H49O3P/c1-8-26-28(25,27-9-2)20-19-24(7)18-12-17-23(6)16-11-15-22(5)14-10-13-21(3)4/h19,21-23H,8-18,20H2,1-7H3
InChIKeyBJMQJKSKZCOQNR-UHFFFAOYSA-N
XLogP8.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 58.64
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

(E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate
CID 5280787
Phytyl diphosphate(3-)
CID 71728454
Phytyl diphosphate
CID 14556929
Phytyl phosphate
CID 25245114
Phytyl monophosphate
CID 25245113
phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 66545763
dihydrogeranylgeranyl-PP
CID 90658526
Tetrahydrogeranylgeranyl diphosphate
CID 25244233
phosphono [(2E,6E)-3,7,11,15-tetramethylhexadeca-2,6-dienyl] hydrogen phosphate
CID 127052203
tetrahydrogeranylgeranyl-PP
CID 25244232
[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate
CID 25244491
tetrahydroGGPP
CID 90657275

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene?
The IUPAC name of 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene (CID 76593813) is 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene.
What is the SMILES notation for 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene?
The canonical SMILES for 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene is CCOP(=O)(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene?
The InChIKey is BJMQJKSKZCOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49O3P/c1-8-26-28(25,27-9-2)20-19-24(7)18-12-17-23(6)16-11-15-22(5)14-10-13-21(3)4/h19,21-23H,8-18,20H2,1-7H3.
What are the key properties of 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene?
1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene has a molecular weight of 416.63 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,7,11,15-tetramethylhexadec-2-ene is sourced from PubChem (CID 76593813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).