2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane

C24H32O4 — CID 87603731

IUPAC2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane
SMILESCC1=C(OCCC2CO2)C(C)(C)CC(c2ccc(OCCC3CO3)c(C)c2)=C1
InChIInChI=1S/C24H32O4/c1-16-11-18(5-6-22(16)25-9-7-20-14-27-20)19-12-17(2)23(24(3,4)13-19)26-10-8-21-15-28-21/h5-6,11-12,20-21H,7-10,13-15H2,1-4H3
InChIKeyQBBGQLKFRVHKML-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.06
Rot. Bonds9

About 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane

2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane (PubChem CID 87603731) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane
PubChem CID87603731
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane
SMILESCC1=C(OCCC2CO2)C(C)(C)CC(c2ccc(OCCC3CO3)c(C)c2)=C1
InChIInChI=1S/C24H32O4/c1-16-11-18(5-6-22(16)25-9-7-20-14-27-20)19-12-17(2)23(24(3,4)13-19)26-10-8-21-15-28-21/h5-6,11-12,20-21H,7-10,13-15H2,1-4H3
InChIKeyQBBGQLKFRVHKML-UHFFFAOYSA-N
XLogP5.06
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methyl-4-[3,3,5-trimethyl-4-(oxiran-2-ylmethoxy)cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
CID 22996808
4-(4-amino-3-methylphenyl)-2,6,6-trimethylcyclohexa-1,3-dien-1-amine;hydrochloride
CID 66725208
2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane
CID 176676204
2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
CID 87427287
2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane
CID 87427418
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
2-[2-[4-[[3,5-dimethyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]-2,6-dimethylphenoxy]ethyl]oxirane
CID 87442298
2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
CID 66474760
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87427791

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane?
The IUPAC name of 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane (CID 87603731) is 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane is CC1=C(OCCC2CO2)C(C)(C)CC(c2ccc(OCCC3CO3)c(C)c2)=C1.
What is the InChIKey of 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane?
The InChIKey is QBBGQLKFRVHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-16-11-18(5-6-22(16)25-9-7-20-14-27-20)19-12-17(2)23(24(3,4)13-19)26-10-8-21-15-28-21/h5-6,11-12,20-21H,7-10,13-15H2,1-4H3.
What are the key properties of 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane?
2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane has a molecular weight of 384.52 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-4-[3,5,5-trimethyl-4-[2-(oxiran-2-yl)ethoxy]cyclohexa-1,3-dien-1-yl]phenoxy]ethyl]oxirane is sourced from PubChem (CID 87603731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).