2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane

C20H32O2 — CID 83934518

IUPAC2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
SMILESCCCOc1ccc(CC(C)C2OC2CC)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-7-11-21-18-10-9-15(13-16(18)20(4,5)6)12-14(3)19-17(8-2)22-19/h9-10,13-14,17,19H,7-8,11-12H2,1-6H3
InChIKeyDINXVOCPSGLXGY-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.13
Rot. Bonds7

About 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane

2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane (PubChem CID 83934518) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
PubChem CID83934518
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
SMILESCCCOc1ccc(CC(C)C2OC2CC)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-7-11-21-18-10-9-15(13-16(18)20(4,5)6)12-14(3)19-17(8-2)22-19/h9-10,13-14,17,19H,7-8,11-12H2,1-6H3
InChIKeyDINXVOCPSGLXGY-UHFFFAOYSA-N
XLogP5.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.13
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-ethyl-3-[1-(3-methoxy-4-propoxyphenyl)propan-2-yl]oxirane
CID 83938531
2-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83938406
2-[1-(4-ethoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83932252
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424
2-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83934434
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
2-tert-butyl-1-ethoxy-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83934383
2-ethyl-3-[1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-2-yl]oxirane
CID 83921126
2-(2-tert-butyl-4-propylphenoxy)ethanol
CID 146523971
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
2-tert-butyl-4-[(Z)-2-methylhex-3-enyl]-1-(2-methylpropoxy)benzene
CID 83934613
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane?
The IUPAC name of 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane (CID 83934518) is 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane.
What is the SMILES notation for 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane?
The canonical SMILES for 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane is CCCOc1ccc(CC(C)C2OC2CC)cc1C(C)(C)C.
What is the InChIKey of 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane?
The InChIKey is DINXVOCPSGLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-11-21-18-10-9-15(13-16(18)20(4,5)6)12-14(3)19-17(8-2)22-19/h9-10,13-14,17,19H,7-8,11-12H2,1-6H3.
What are the key properties of 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane?
2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane has a molecular weight of 304.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane is sourced from PubChem (CID 83934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).