2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane

C25H38O2 — CID 14991239

IUPAC2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2CCCCO2)C(C)(C)CCC1
InChIInChI=1S/C25H38O2/c1-20(14-15-23-22(3)12-9-17-25(23,4)5)10-8-11-21(2)16-19-27-24-13-6-7-18-26-24/h8,10-11,14-16,24H,6-7,9,12-13,17-19H2,1-5H3/b11-8+,15-14+,20-10+,21-16+
InChIKeyCSAYICRUTOQJSU-DDCWBELGSA-N
MW370.58 g/mol
LogP7.06
Rot. Bonds7

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

2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane (PubChem CID 14991239) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane.

Molecular Properties

Compound Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane
PubChem CID14991239
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2CCCCO2)C(C)(C)CCC1
InChIInChI=1S/C25H38O2/c1-20(14-15-23-22(3)12-9-17-25(23,4)5)10-8-11-21(2)16-19-27-24-13-6-7-18-26-24/h8,10-11,14-16,24H,6-7,9,12-13,17-19H2,1-5H3/b11-8+,15-14+,20-10+,21-16+
InChIKeyCSAYICRUTOQJSU-DDCWBELGSA-N
XLogP7.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane?
The IUPAC name of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane (CID 14991239) is 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane.
What is the SMILES notation for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane?
The canonical SMILES for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC2CCCCO2)C(C)(C)CCC1.
What is the InChIKey of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane?
The InChIKey is CSAYICRUTOQJSU-DDCWBELGSA-N. The full InChI is InChI=1S/C25H38O2/c1-20(14-15-23-22(3)12-9-17-25(23,4)5)10-8-11-21(2)16-19-27-24-13-6-7-18-26-24/h8,10-11,14-16,24H,6-7,9,12-13,17-19H2,1-5H3/b11-8+,15-14+,20-10+,21-16+.
What are the key properties of 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane?
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane has a molecular weight of 370.58 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxane is sourced from PubChem (CID 14991239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).