2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane

C26H40O2 — CID 15315307

IUPAC2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
SMILESCC1=C(C/C=C(\C)C=C=C(/C(C)=C/C2OCCO2)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H40O2/c1-19(12-14-23-20(2)10-9-15-26(23,7)8)11-13-22(25(4,5)6)21(3)18-24-27-16-17-28-24/h11-12,18,24H,9-10,14-17H2,1-8H3/b19-12+,21-18+
InChIKeyKAFDNXKPGICRTR-RXSHZQOHSA-N
MW384.60 g/mol
LogP7.30
Rot. Bonds5

About 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane

2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane (PubChem CID 15315307) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
PubChem CID15315307
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
SMILESCC1=C(C/C=C(\C)C=C=C(/C(C)=C/C2OCCO2)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C26H40O2/c1-19(12-14-23-20(2)10-9-15-26(23,7)8)11-13-22(25(4,5)6)21(3)18-24-27-16-17-28-24/h11-12,18,24H,9-10,14-17H2,1-8H3/b19-12+,21-18+
InChIKeyKAFDNXKPGICRTR-RXSHZQOHSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane?
The IUPAC name of 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane (CID 15315307) is 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane?
The canonical SMILES for 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane is CC1=C(C/C=C(\C)C=C=C(/C(C)=C/C2OCCO2)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane?
The InChIKey is KAFDNXKPGICRTR-RXSHZQOHSA-N. The full InChI is InChI=1S/C26H40O2/c1-19(12-14-23-20(2)10-9-15-26(23,7)8)11-13-22(25(4,5)6)21(3)18-24-27-16-17-28-24/h11-12,18,24H,9-10,14-17H2,1-8H3/b19-12+,21-18+.
What are the key properties of 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane?
2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane has a molecular weight of 384.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane is sourced from PubChem (CID 15315307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).