[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol

C12H15BrO — CID 170497372

IUPAC[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1C=CCCBr
InChIInChI=1S/C12H15BrO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyMXTUABCMDLHDJF-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.29
Rot. Bonds4

About [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol

[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol (PubChem CID 170497372) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
PubChem CID170497372
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
SMILESCc1cc(CO)ccc1C=CCCBr
InChIInChI=1S/C12H15BrO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3
InChIKeyMXTUABCMDLHDJF-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
CID 170488595
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
CID 169459014
N-[3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enyl]acetamide
CID 169465372
[4-methyl-3-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455074
[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methanol
CID 145435859
4-(3-bromoprop-1-enyl)-3-methylphenol
CID 169475109
[4-(4-bromobut-1-enyl)-3,5-dimethoxyphenyl]methanol
CID 170498292
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
CID 170497358
[3-(4-bromobut-1-enyl)-5-fluorophenyl]methanol
CID 170497350
1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
CID 170497285
[3-fluoro-4-[3-(methylamino)prop-1-enyl]phenyl]methanol
CID 169473492

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol?
The IUPAC name of [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol (CID 170497372) is [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol.
What is the SMILES notation for [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol?
The canonical SMILES for [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol is Cc1cc(CO)ccc1C=CCCBr.
What is the InChIKey of [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol?
The InChIKey is MXTUABCMDLHDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-10-8-11(9-14)5-6-12(10)4-2-3-7-13/h2,4-6,8,14H,3,7,9H2,1H3.
What are the key properties of [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol?
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol has a molecular weight of 255.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobut-1-enyl)-3-methylphenyl]methanol is sourced from PubChem (CID 170497372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).