[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate

C20H31O4P — CID 6504905

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C20H31O4P/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H2,21,22,23)/b9-6+,12-11+,16-8+,17-13+
InChIKeyPDRZOMUQUZBNKV-OVSJKPMPSA-N
MW366.44 g/mol
LogP5.63
Rot. Bonds7

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate (PubChem CID 6504905) has the molecular formula C20H31O4P and a molecular weight of 366.44 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
PubChem CID6504905
Molecular FormulaC20H31O4P
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C20H31O4P/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H2,21,22,23)/b9-6+,12-11+,16-8+,17-13+
InChIKeyPDRZOMUQUZBNKV-OVSJKPMPSA-N
XLogP5.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate (CID 6504905) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COP(=O)(O)O)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate?
The InChIKey is PDRZOMUQUZBNKV-OVSJKPMPSA-N. The full InChI is InChI=1S/C20H31O4P/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H2,21,22,23)/b9-6+,12-11+,16-8+,17-13+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate has a molecular weight of 366.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dihydrogen phosphate is sourced from PubChem (CID 6504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).