2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C25H40O — CID 102573373

IUPAC2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCO/C=C(\C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C
InChIInChI=1S/C25H40O/c1-10-26-18-21(4)22(24(5,6)7)15-13-19(2)14-16-23-20(3)12-11-17-25(23,8)9/h13-14,18H,10-12,16-17H2,1-9H3/b19-14+,21-18+
InChIKeyCTOJTJPBHWGIRJ-NWMMZJPSSA-N
MW356.59 g/mol
LogP7.92
Rot. Bonds6

About 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 102573373) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID102573373
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCO/C=C(\C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C
InChIInChI=1S/C25H40O/c1-10-26-18-21(4)22(24(5,6)7)15-13-19(2)14-16-23-20(3)12-11-17-25(23,8)9/h13-14,18H,10-12,16-17H2,1-9H3/b19-14+,21-18+
InChIKeyCTOJTJPBHWGIRJ-NWMMZJPSSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 102573373) is 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCO/C=C(\C)C(=C=C/C(C)=C/CC1=C(C)CCCC1(C)C)C(C)(C)C.
What is the InChIKey of 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is CTOJTJPBHWGIRJ-NWMMZJPSSA-N. The full InChI is InChI=1S/C25H40O/c1-10-26-18-21(4)22(24(5,6)7)15-13-19(2)14-16-23-20(3)12-11-17-25(23,8)9/h13-14,18H,10-12,16-17H2,1-9H3/b19-14+,21-18+.
What are the key properties of 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 356.59 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,7E)-6-tert-butyl-8-ethoxy-3,7-dimethylocta-2,4,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 102573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).