2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane

C20H32O2 — CID 83942992

IUPAC2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C20H32O2/c1-8-14(12-18-17(9-2)22-18)15-10-13(3)11-16(19(15)21-7)20(4,5)6/h10-11,14,17-18H,8-9,12H2,1-7H3
InChIKeyPNBRZWMTVVLYKJ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.36
Rot. Bonds6

About 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane

2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane (PubChem CID 83942992) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
PubChem CID83942992
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C20H32O2/c1-8-14(12-18-17(9-2)22-18)15-10-13(3)11-16(19(15)21-7)20(4,5)6/h10-11,14,17-18H,8-9,12H2,1-7H3
InChIKeyPNBRZWMTVVLYKJ-UHFFFAOYSA-N
XLogP5.36
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990
1-amino-4-(3-tert-butyl-2-methoxy-5-methylphenyl)hexan-2-ol
CID 83943002
1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene
CID 83942988
3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112719633
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
3-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-(methylamino)propan-1-ol
CID 112512927
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane (CID 83942992) is 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1cc(C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane?
The InChIKey is PNBRZWMTVVLYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-8-14(12-18-17(9-2)22-18)15-10-13(3)11-16(19(15)21-7)20(4,5)6/h10-11,14,17-18H,8-9,12H2,1-7H3.
What are the key properties of 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane?
2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane has a molecular weight of 304.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83942992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).