[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate

C14H17BrO2 — CID 135040420

IUPAC[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C)cc1)C1(Br)CCC1
InChIInChI=1S/C14H17BrO2/c1-10-4-6-12(7-5-10)13(17-11(2)16)14(15)8-3-9-14/h4-7,13H,3,8-9H2,1-2H3
InChIKeyFVYPUKJZGQARBB-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.92
Rot. Bonds3

About [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate

[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate (PubChem CID 135040420) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate
PubChem CID135040420
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C)cc1)C1(Br)CCC1
InChIInChI=1S/C14H17BrO2/c1-10-4-6-12(7-5-10)13(17-11(2)16)14(15)8-3-9-14/h4-7,13H,3,8-9H2,1-2H3
InChIKeyFVYPUKJZGQARBB-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
1-(4-methylphenyl)buta-2,3-dienyl acetate
CID 102219271
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
1-[hydroxy-(4-methylphenyl)methyl]cyclobutan-1-ol
CID 59815118
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
1-[4-(N-(4-formylphenyl)-4-methylanilino)phenyl]ethyl acetate
CID 89169486
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
CID 143606866
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
1-[1-(4-methylphenyl)cyclobutyl]propane-1,2-dione
CID 122222517

Frequently Asked Questions

What is the IUPAC name of [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate?
The IUPAC name of [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate (CID 135040420) is [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate.
What is the SMILES notation for [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate?
The canonical SMILES for [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate is CC(=O)OC(c1ccc(C)cc1)C1(Br)CCC1.
What is the InChIKey of [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate?
The InChIKey is FVYPUKJZGQARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-10-4-6-12(7-5-10)13(17-11(2)16)14(15)8-3-9-14/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate?
[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate has a molecular weight of 297.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate is sourced from PubChem (CID 135040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).