4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene

C17H25BrO — CID 177034181

IUPAC4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cc(CC(CBr)OC(C)(C)C)ccc1C
InChIInChI=1S/C17H25BrO/c1-6-7-15-10-14(9-8-13(15)2)11-16(12-18)19-17(3,4)5/h6-10,16H,11-12H2,1-5H3/b7-6-
InChIKeyQKKYGXOGYXMAOP-SREVYHEPSA-N
MW325.29 g/mol
LogP5.15
Rot. Bonds5

About 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene

4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene (PubChem CID 177034181) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene
PubChem CID177034181
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cc(CC(CBr)OC(C)(C)C)ccc1C
InChIInChI=1S/C17H25BrO/c1-6-7-15-10-14(9-8-13(15)2)11-16(12-18)19-17(3,4)5/h6-10,16H,11-12H2,1-5H3/b7-6-
InChIKeyQKKYGXOGYXMAOP-SREVYHEPSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl-[[4-methyl-3-[(Z)-prop-1-enyl]phenyl]methyl]phosphane
CID 142289400
1,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]benzene;ethane
CID 142173958
1-methyl-4-[(E)-prop-1-enyl]-2-[(Z)-prop-1-enyl]benzene
CID 143856242
4-methoxy-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 89049645
ethane;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 145388668
ethane;ethene;4-ethylheptane;1-methyl-4-[(5-methyl-2-pent-1-en-2-ylphenyl)methyl]-2-[(Z)-prop-1-enyl]benzene;2-methylprop-1-ene
CID 178112805
3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde
CID 134390195
[4-propan-2-yloxy-3-[(Z)-prop-1-enyl]phenyl]methanol
CID 177450686
[4-methyl-3-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455074
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
CID 66041895
ethane;2-methyl-4-propan-2-yl-1-[(Z)-prop-1-enyl]benzene
CID 145089984
(Z)-2-(2,5-dimethylphenyl)ethenethiol;ethane
CID 143503562

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene (CID 177034181) is 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene is C/C=C\c1cc(CC(CBr)OC(C)(C)C)ccc1C.
What is the InChIKey of 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene?
The InChIKey is QKKYGXOGYXMAOP-SREVYHEPSA-N. The full InChI is InChI=1S/C17H25BrO/c1-6-7-15-10-14(9-8-13(15)2)11-16(12-18)19-17(3,4)5/h6-10,16H,11-12H2,1-5H3/b7-6-.
What are the key properties of 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene?
4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene has a molecular weight of 325.29 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]-1-methyl-2-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 177034181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).