2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one

C14H19BrO2 — CID 62395729

IUPAC2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cccc(COC)c1
InChIInChI=1S/C14H19BrO2/c1-3-5-14(16)13(15)9-11-6-4-7-12(8-11)10-17-2/h4,6-8,13H,3,5,9-10H2,1-2H3
InChIKeyHLMNRVRRPPQYJC-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.51
Rot. Bonds7

About 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one

2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one (PubChem CID 62395729) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one
PubChem CID62395729
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cccc(COC)c1
InChIInChI=1S/C14H19BrO2/c1-3-5-14(16)13(15)9-11-6-4-7-12(8-11)10-17-2/h4,6-8,13H,3,5,9-10H2,1-2H3
InChIKeyHLMNRVRRPPQYJC-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.51
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

(E)-1-[3-(methoxymethyl)phenyl]hex-3-en-2-ol
CID 71012788
2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
1-ethyl-3-(methoxymethyl)benzene
CID 54065687
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
CID 103245977
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
3-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 60970958
1-(1-bromoethyl)-3-(methoxymethyl)benzene
CID 174626315
propyl 3-(methoxymethyl)benzoate
CID 78846700
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one?
The IUPAC name of 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one (CID 62395729) is 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one.
What is the SMILES notation for 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one?
The canonical SMILES for 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one is CCCC(=O)C(Br)Cc1cccc(COC)c1.
What is the InChIKey of 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one?
The InChIKey is HLMNRVRRPPQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-5-14(16)13(15)9-11-6-4-7-12(8-11)10-17-2/h4,6-8,13H,3,5,9-10H2,1-2H3.
What are the key properties of 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one?
2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one has a molecular weight of 299.21 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(methoxymethyl)phenyl]hexan-3-one is sourced from PubChem (CID 62395729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).