4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine

C18H25BrO2 — CID 10570043

IUPAC4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine
SMILESC/C(=C\CC1OC(C)(C)Oc2c(C(C)C)cccc21)CBr
InChIInChI=1S/C18H25BrO2/c1-12(2)14-7-6-8-15-16(10-9-13(3)11-19)20-18(4,5)21-17(14)15/h6-9,12,16H,10-11H2,1-5H3/b13-9+
InChIKeyLSMMTBRUMQAPHC-UKTHLTGXSA-N
MW353.30 g/mol
LogP5.73
Rot. Bonds4

About 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine

4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine (PubChem CID 10570043) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine
PubChem CID10570043
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine
SMILESC/C(=C\CC1OC(C)(C)Oc2c(C(C)C)cccc21)CBr
InChIInChI=1S/C18H25BrO2/c1-12(2)14-7-6-8-15-16(10-9-13(3)11-19)20-18(4,5)21-17(14)15/h6-9,12,16H,10-11H2,1-5H3/b13-9+
InChIKeyLSMMTBRUMQAPHC-UKTHLTGXSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine with MolForge

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Related Compounds

2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
CID 82187227
3-(diethylaminomethyl)-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-amine
CID 82188307
3-[2-hydroxyethyl(methyl)amino]-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-ol
CID 82187228
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
2-[2-methyl-3-oxo-2,8-di(propan-2-yl)-1,4-benzoxazin-4-yl]acetic acid
CID 70350072
2-bromo-3-propan-2-ylphenol
CID 23114133
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
ethane;1-[(2E)-4-methylpenta-2,4-dien-2-yl]-2-propan-2-ylbenzene
CID 142104911
1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
CID 115530172
2-methylidene-7-propan-2-yl-3H-1,3-benzoxazole
CID 158371515
4-amino-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 75366060

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine?
The IUPAC name of 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine (CID 10570043) is 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine.
What is the SMILES notation for 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine?
The canonical SMILES for 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine is C/C(=C\CC1OC(C)(C)Oc2c(C(C)C)cccc21)CBr.
What is the InChIKey of 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine?
The InChIKey is LSMMTBRUMQAPHC-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-12(2)14-7-6-8-15-16(10-9-13(3)11-19)20-18(4,5)21-17(14)15/h6-9,12,16H,10-11H2,1-5H3/b13-9+.
What are the key properties of 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine?
4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine has a molecular weight of 353.30 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-bromo-3-methylbut-2-enyl]-2,2-dimethyl-8-propan-2-yl-4H-1,3-benzodioxine is sourced from PubChem (CID 10570043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).