[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate

C11H19O4P — CID 140509369

IUPAC[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/C=C/OP(=O)(O)O
InChIInChI=1S/C11H19O4P/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14)/b9-5+,11-8+
InChIKeyWJKCIGIJHIJLSQ-NBBRJXQPSA-N
MW246.24 g/mol
LogP3.30
Rot. Bonds6

About [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate

[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate (PubChem CID 140509369) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
PubChem CID140509369
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Name[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/C=C/OP(=O)(O)O
InChIInChI=1S/C11H19O4P/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14)/b9-5+,11-8+
InChIKeyWJKCIGIJHIJLSQ-NBBRJXQPSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-4,8-dimethylnona-1,3,7-trienoxy]-(4,8-dimethylnona-1,3,7-trienoxy)-oxophosphanium
CID 173398295
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[(2Z,5Z,9E,12Z,16Z,20Z,24Z,28E,32E,36E)-3,6,10,13,17,21,25,29,33,37,41-undecamethyldotetraconta-2,5,9,12,16,20,24,28,32,36,40-undecaenyl] dihydrogen phosphate
CID 101483911
3,7-dimethylocta-2,6-dienal
CID 8843
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
[difluoro-[methoxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methyl]phosphonic acid
CID 19854168

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate?
The IUPAC name of [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate (CID 140509369) is [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate.
What is the SMILES notation for [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate?
The canonical SMILES for [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate is CC(C)=CCC/C(C)=C/C=C/OP(=O)(O)O.
What is the InChIKey of [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate?
The InChIKey is WJKCIGIJHIJLSQ-NBBRJXQPSA-N. The full InChI is InChI=1S/C11H19O4P/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h5-6,8-9H,4,7H2,1-3H3,(H2,12,13,14)/b9-5+,11-8+.
What are the key properties of [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate?
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate has a molecular weight of 246.24 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate is sourced from PubChem (CID 140509369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).