2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane

C20H30O2 — CID 5368079

IUPAC2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane
SMILESCC1=C(/C=C/C(C)=C/C=C/C2(C)OCCO2)C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-16(8-6-13-20(5)21-14-15-22-20)10-11-18-17(2)9-7-12-19(18,3)4/h6,8,10-11,13H,7,9,12,14-15H2,1-5H3/b11-10+,13-6+,16-8+
InChIKeyAETYYVKUDLBJRC-QJCODUJFSA-N
MW302.46 g/mol
LogP5.33
Rot. Bonds4

About 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane

2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane (PubChem CID 5368079) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane
PubChem CID5368079
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane
SMILESCC1=C(/C=C/C(C)=C/C=C/C2(C)OCCO2)C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-16(8-6-13-20(5)21-14-15-22-20)10-11-18-17(2)9-7-12-19(18,3)4/h6,8,10-11,13H,7,9,12,14-15H2,1-5H3/b11-10+,13-6+,16-8+
InChIKeyAETYYVKUDLBJRC-QJCODUJFSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.33
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-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane (CID 5368079) is 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane.
What is the SMILES notation for 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane is CC1=C(/C=C/C(C)=C/C=C/C2(C)OCCO2)C(C)(C)CCC1.
What is the InChIKey of 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane?
The InChIKey is AETYYVKUDLBJRC-QJCODUJFSA-N. The full InChI is InChI=1S/C20H30O2/c1-16(8-6-13-20(5)21-14-15-22-20)10-11-18-17(2)9-7-12-19(18,3)4/h6,8,10-11,13H,7,9,12,14-15H2,1-5H3/b11-10+,13-6+,16-8+.
What are the key properties of 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane?
2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane has a molecular weight of 302.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-1,3-dioxolane is sourced from PubChem (CID 5368079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).