[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate

C13H24O4P- — CID 58843226

IUPAC[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate
SMILESCC(=C\CCC(C)(C)C)/C(C)=C/COP(=O)([O-])O
InChIInChI=1S/C13H25O4P/c1-11(7-6-9-13(3,4)5)12(2)8-10-17-18(14,15)16/h7-8H,6,9-10H2,1-5H3,(H2,14,15,16)/p-1/b11-7+,12-8+
InChIKeyKAAPFUFCOUXEQG-MKICQXMISA-M
MW275.31 g/mol
LogP3.18
Rot. Bonds6

About [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate

[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate (PubChem CID 58843226) has the molecular formula C13H24O4P- and a molecular weight of 275.31 g/mol. Its IUPAC name is [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate
PubChem CID58843226
Molecular FormulaC13H24O4P-
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate
SMILESCC(=C\CCC(C)(C)C)/C(C)=C/COP(=O)([O-])O
InChIInChI=1S/C13H25O4P/c1-11(7-6-9-13(3,4)5)12(2)8-10-17-18(14,15)16/h7-8H,6,9-10H2,1-5H3,(H2,14,15,16)/p-1/b11-7+,12-8+
InChIKeyKAAPFUFCOUXEQG-MKICQXMISA-M
XLogP3.18
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate?
The IUPAC name of [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate (CID 58843226) is [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate.
What is the SMILES notation for [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate?
The canonical SMILES for [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate is CC(=C\CCC(C)(C)C)/C(C)=C/COP(=O)([O-])O.
What is the InChIKey of [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate?
The InChIKey is KAAPFUFCOUXEQG-MKICQXMISA-M. The full InChI is InChI=1S/C13H25O4P/c1-11(7-6-9-13(3,4)5)12(2)8-10-17-18(14,15)16/h7-8H,6,9-10H2,1-5H3,(H2,14,15,16)/p-1/b11-7+,12-8+.
What are the key properties of [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate?
[(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate has a molecular weight of 275.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3,4,8,8-tetramethylnona-2,4-dienyl] hydrogen phosphate is sourced from PubChem (CID 58843226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).