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

C20H30O — CID 54304481

IUPAC2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC1(C)OC1C
InChIInChI=1S/C20H30O/c1-15(9-7-14-20(6)17(3)21-20)11-12-18-16(2)10-8-13-19(18,4)5/h7,9,11-12,14,17H,8,10,13H2,1-6H3
InChIKeySGNUBJZOCDQDER-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.75
Rot. Bonds4

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

2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane (PubChem CID 54304481) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane.

Molecular Properties

Compound Name2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane
PubChem CID54304481
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC1(C)OC1C
InChIInChI=1S/C20H30O/c1-15(9-7-14-20(6)17(3)21-20)11-12-18-16(2)10-8-13-19(18,4)5/h7,9,11-12,14,17H,8,10,13H2,1-6H3
InChIKeySGNUBJZOCDQDER-UHFFFAOYSA-N
XLogP5.75
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane?
The IUPAC name of 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane (CID 54304481) is 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane.
What is the SMILES notation for 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane?
The canonical SMILES for 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC1(C)OC1C.
What is the InChIKey of 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane?
The InChIKey is SGNUBJZOCDQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-15(9-7-14-20(6)17(3)21-20)11-12-18-16(2)10-8-13-19(18,4)5/h7,9,11-12,14,17H,8,10,13H2,1-6H3.
What are the key properties of 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane?
2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane has a molecular weight of 286.46 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]oxirane is sourced from PubChem (CID 54304481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).