1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane

C24H35BrO2 — CID 159823791

IUPAC1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane
SMILESC1CO1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1cccc(CCO)c1
InChIInChI=1S/C12H18O.C10H13Br.C2H4O/c1-12(2,3)11-6-4-5-10(9-11)7-8-13;1-10(2,3)8-5-4-6-9(11)7-8;1-2-3-1/h4-6,9,13H,7-8H2,1-3H3;4-7H,1-3H3;1-2H2
InChIKeyNMONKCIEGVSOHE-UHFFFAOYSA-N
MW435.45 g/mol
LogP6.28
Rot. Bonds2

About 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane

1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane (PubChem CID 159823791) has the molecular formula C24H35BrO2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane.

Molecular Properties

Compound Name1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane
PubChem CID159823791
Molecular FormulaC24H35BrO2
Molecular Weight435.45 g/mol
Exact Mass434.18
IUPAC Name1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane
SMILESC1CO1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1cccc(CCO)c1
InChIInChI=1S/C12H18O.C10H13Br.C2H4O/c1-12(2,3)11-6-4-5-10(9-11)7-8-13;1-10(2,3)8-5-4-6-9(11)7-8;1-2-3-1/h4-6,9,13H,7-8H2,1-3H3;4-7H,1-3H3;1-2H2
InChIKeyNMONKCIEGVSOHE-UHFFFAOYSA-N
XLogP6.28
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane?
The IUPAC name of 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane (CID 159823791) is 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane.
What is the SMILES notation for 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane?
The canonical SMILES for 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane is C1CO1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1cccc(CCO)c1.
What is the InChIKey of 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane?
The InChIKey is NMONKCIEGVSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C10H13Br.C2H4O/c1-12(2,3)11-6-4-5-10(9-11)7-8-13;1-10(2,3)8-5-4-6-9(11)7-8;1-2-3-1/h4-6,9,13H,7-8H2,1-3H3;4-7H,1-3H3;1-2H2.
What are the key properties of 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane?
1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane has a molecular weight of 435.45 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butylbenzene;2-(3-tert-butylphenyl)ethanol;oxirane is sourced from PubChem (CID 159823791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).