(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate

C20H36O7P2 — CID 24916753

IUPAC(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
SMILESC=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h1,3-16H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyQGXDOZJZXKWNPR-UHFFFAOYSA-N
MW450.45 g/mol
LogP6.36
Rot. Bonds18

About (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate

(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate (PubChem CID 24916753) has the molecular formula C20H36O7P2 and a molecular weight of 450.45 g/mol. Its IUPAC name is (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
PubChem CID24916753
Molecular FormulaC20H36O7P2
Molecular Weight450.45 g/mol
Exact Mass450.19
IUPAC Name(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate
SMILESC=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h1,3-16H2,2H3,(H,24,25)(H2,21,22,23)
InChIKeyQGXDOZJZXKWNPR-UHFFFAOYSA-N
XLogP6.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylidenehexyl phosphono hydrogen phosphate
CID 11277325
3-Methylideneheptyl phosphono hydrogen phosphate
CID 44319626
1-[Dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane
CID 102580329
Hexadec-15-en-1-yl dihydrogen phosphate
CID 103294
Bis(undec-10-enyl) hydrogen phosphate
CID 21344252
Tricos-22-enyl dihydrogen phosphate
CID 21735963
Hexadec-1-en-4-yl dihydrogen phosphate
CID 53851279
Bis(non-8-enyl) hydrogen phosphate
CID 59984020
Bis(tridec-12-enyl) hydrogen phosphate
CID 139565708
Decyl 3-methylbut-3-enyl phosphono phosphate
CID 141352660
2-Methyltetradec-1-en-4-yl phosphono hydrogen phosphate
CID 141418808
3-Methylbuta-1,3-dienyl phosphono undecyl phosphate
CID 150137076

Frequently Asked Questions

What is the IUPAC name of (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate?
The IUPAC name of (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate (CID 24916753) is (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate.
What is the SMILES notation for (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate?
The canonical SMILES for (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate is C=C(C)CCCC(=C)CCCC(=C)CCCC(=C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate?
The InChIKey is QGXDOZJZXKWNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h1,3-16H2,2H3,(H,24,25)(H2,21,22,23).
What are the key properties of (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate?
(15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate has a molecular weight of 450.45 g/mol, XLogP of 6.36, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15-methyl-3,7,11-trimethylidenehexadec-15-enyl) phosphono hydrogen phosphate is sourced from PubChem (CID 24916753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).