2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C26H42O2 — CID 101081670

IUPAC2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCOC(/C=C(/C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C)OC
InChIInChI=1S/C26H42O2/c1-19(14-16-23-20(2)12-11-17-26(23,7)8)13-15-22(25(4,5)6)21(3)18-24(27-9)28-10/h13-14,18,24H,11-12,16-17H2,1-10H3/b19-14+,21-18-
InChIKeyFXVFIJAKOODMEQ-DLZXYOEASA-N
MW386.62 g/mol
LogP7.54
Rot. Bonds7

About 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 101081670) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID101081670
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCOC(/C=C(/C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C)OC
InChIInChI=1S/C26H42O2/c1-19(14-16-23-20(2)12-11-17-26(23,7)8)13-15-22(25(4,5)6)21(3)18-24(27-9)28-10/h13-14,18,24H,11-12,16-17H2,1-10H3/b19-14+,21-18-
InChIKeyFXVFIJAKOODMEQ-DLZXYOEASA-N
XLogP7.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 101081670) is 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is COC(/C=C(/C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C)OC.
What is the InChIKey of 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is FXVFIJAKOODMEQ-DLZXYOEASA-N. The full InChI is InChI=1S/C26H42O2/c1-19(14-16-23-20(2)12-11-17-26(23,7)8)13-15-22(25(4,5)6)21(3)18-24(27-9)28-10/h13-14,18,24H,11-12,16-17H2,1-10H3/b19-14+,21-18-.
What are the key properties of 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 386.62 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,7Z)-6-tert-butyl-9,9-dimethoxy-3,7-dimethylnona-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 101081670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).