2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone

C16H23BrO2 — CID 86722515

IUPAC2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(CCCCCCCCO)cc1
InChIInChI=1S/C16H23BrO2/c17-13-16(19)15-10-8-14(9-11-15)7-5-3-1-2-4-6-12-18/h8-11,18H,1-7,12-13H2
InChIKeyOJPLOJADFQNMBB-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.14
Rot. Bonds10

About 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone

2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone (PubChem CID 86722515) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
PubChem CID86722515
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(CCCCCCCCO)cc1
InChIInChI=1S/C16H23BrO2/c17-13-16(19)15-10-8-14(9-11-15)7-5-3-1-2-4-6-12-18/h8-11,18H,1-7,12-13H2
InChIKeyOJPLOJADFQNMBB-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
CID 18759605
1-[4-(4-hydroxybutyl)phenyl]ethanone
CID 14995223
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-bromo-1-(4-nonylphenyl)butane-1,3-dione
CID 175385508
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone
CID 57052868
4-(12-hydroxydodecyl)phenol
CID 139809285
2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
CID 88955130
1,4-bis(8-bromooctyl)benzene
CID 19907449
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone (CID 86722515) is 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone is O=C(CBr)c1ccc(CCCCCCCCO)cc1.
What is the InChIKey of 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone?
The InChIKey is OJPLOJADFQNMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c17-13-16(19)15-10-8-14(9-11-15)7-5-3-1-2-4-6-12-18/h8-11,18H,1-7,12-13H2.
What are the key properties of 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone?
2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone has a molecular weight of 327.26 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone is sourced from PubChem (CID 86722515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).