6-[(3-bromophenyl)methoxy]hexan-3-one

C13H17BrO2 — CID 106802152

IUPAC6-[(3-bromophenyl)methoxy]hexan-3-one
SMILESCCC(=O)CCCOCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-2-13(15)7-4-8-16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyKZPNQNRRDSHVEH-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.72
Rot. Bonds7

About 6-[(3-bromophenyl)methoxy]hexan-3-one

6-[(3-bromophenyl)methoxy]hexan-3-one (PubChem CID 106802152) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methoxy]hexan-3-one.

Molecular Properties

Compound Name6-[(3-bromophenyl)methoxy]hexan-3-one
PubChem CID106802152
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name6-[(3-bromophenyl)methoxy]hexan-3-one
SMILESCCC(=O)CCCOCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-2-13(15)7-4-8-16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyKZPNQNRRDSHVEH-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methoxyphenyl)methoxy]hexan-3-one
CID 106801987
1-bromo-3-(propoxymethyl)benzene
CID 57057286
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920
1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
CID 101476488
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
5-[(3-bromophenyl)methoxy]pentane-1-sulfonamide
CID 82826620

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methoxy]hexan-3-one?
The IUPAC name of 6-[(3-bromophenyl)methoxy]hexan-3-one (CID 106802152) is 6-[(3-bromophenyl)methoxy]hexan-3-one.
What is the SMILES notation for 6-[(3-bromophenyl)methoxy]hexan-3-one?
The canonical SMILES for 6-[(3-bromophenyl)methoxy]hexan-3-one is CCC(=O)CCCOCc1cccc(Br)c1.
What is the InChIKey of 6-[(3-bromophenyl)methoxy]hexan-3-one?
The InChIKey is KZPNQNRRDSHVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-2-13(15)7-4-8-16-10-11-5-3-6-12(14)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3.
What are the key properties of 6-[(3-bromophenyl)methoxy]hexan-3-one?
6-[(3-bromophenyl)methoxy]hexan-3-one has a molecular weight of 285.18 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methoxy]hexan-3-one is sourced from PubChem (CID 106802152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).