2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene

C13H17BrO — CID 106681551

IUPAC2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)cc(C)c1/C=C/CCBr
InChIInChI=1S/C13H17BrO/c1-10-8-11(2)12(6-4-5-7-14)13(9-10)15-3/h4,6,8-9H,5,7H2,1-3H3/b6-4+
InChIKeyGDWGZGMDEMFUTB-GQCTYLIASA-N
MW269.18 g/mol
LogP4.11
Rot. Bonds4

About 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene

2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene (PubChem CID 106681551) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene
PubChem CID106681551
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)cc(C)c1/C=C/CCBr
InChIInChI=1S/C13H17BrO/c1-10-8-11(2)12(6-4-5-7-14)13(9-10)15-3/h4,6,8-9H,5,7H2,1-3H3/b6-4+
InChIKeyGDWGZGMDEMFUTB-GQCTYLIASA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.11
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

[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol
CID 170498292
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
N-(bromomethyl)-2-methoxy-N,4,6-trimethylaniline
CID 115261763
5-(4-bromobut-1-enyl)-4,6-dimethylpyridin-2-amine
CID 170497399
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
CID 170497358
4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
CID 117460751
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
5-[(Z)-5-bromopent-1-enyl]-1,2,3-trimethoxybenzene
CID 67644714

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene?
The IUPAC name of 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene (CID 106681551) is 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene.
What is the SMILES notation for 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene?
The canonical SMILES for 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene is COc1cc(C)cc(C)c1/C=C/CCBr.
What is the InChIKey of 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene?
The InChIKey is GDWGZGMDEMFUTB-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17BrO/c1-10-8-11(2)12(6-4-5-7-14)13(9-10)15-3/h4,6,8-9H,5,7H2,1-3H3/b6-4+.
What are the key properties of 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene?
2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene has a molecular weight of 269.18 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-bromobut-1-enyl]-1-methoxy-3,5-dimethylbenzene is sourced from PubChem (CID 106681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).