1-(5-bromo-2-methoxyphenyl)decan-2-one

C17H25BrO2 — CID 114964534

IUPAC1-(5-bromo-2-methoxyphenyl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C17H25BrO2/c1-3-4-5-6-7-8-9-16(19)13-14-12-15(18)10-11-17(14)20-2/h10-12H,3-9,13H2,1-2H3
InChIKeySHLIYCWBWLRFKE-UHFFFAOYSA-N
MW341.29 g/mol
LogP5.32
Rot. Bonds10

About 1-(5-bromo-2-methoxyphenyl)decan-2-one

1-(5-bromo-2-methoxyphenyl)decan-2-one (PubChem CID 114964534) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)decan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)decan-2-one
PubChem CID114964534
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C17H25BrO2/c1-3-4-5-6-7-8-9-16(19)13-14-12-15(18)10-11-17(14)20-2/h10-12H,3-9,13H2,1-2H3
InChIKeySHLIYCWBWLRFKE-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.32
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

1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
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CID 114968573
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
N-(5-bromo-2-methoxyphenyl)octanamide
CID 60540438
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
1-(5-bromo-2-methoxyphenyl)undecan-2-ol
CID 115779222

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)decan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)decan-2-one (CID 114964534) is 1-(5-bromo-2-methoxyphenyl)decan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)decan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)decan-2-one is CCCCCCCCC(=O)Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)decan-2-one?
The InChIKey is SHLIYCWBWLRFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-3-4-5-6-7-8-9-16(19)13-14-12-15(18)10-11-17(14)20-2/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)decan-2-one?
1-(5-bromo-2-methoxyphenyl)decan-2-one has a molecular weight of 341.29 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)decan-2-one is sourced from PubChem (CID 114964534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).