1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one

C14H19BrO2 — CID 103458379

IUPAC1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-3-11(4-2)14(17)13(16)9-10-6-5-7-12(15)8-10/h5-8,11,14,17H,3-4,9H2,1-2H3
InChIKeyNBCDWPBQKJQRGP-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.36
Rot. Bonds6

About 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one

1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one (PubChem CID 103458379) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one
PubChem CID103458379
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-3-11(4-2)14(17)13(16)9-10-6-5-7-12(15)8-10/h5-8,11,14,17H,3-4,9H2,1-2H3
InChIKeyNBCDWPBQKJQRGP-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-3-ethoxypentan-2-one
CID 116707451
1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458580
N-(2-bromo-3-ethylpentyl)-2-(3-bromophenyl)acetamide
CID 106288072
2-(3-bromophenyl)acetate
CID 3608673
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
2-(3-bromophenyl)acetamide
CID 11736027
N-(1-aminobutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65193942
2-(3-bromophenyl)-N-propylacetamide
CID 4084138
4-amino-1-(3-bromophenyl)-5-methylhexan-2-one
CID 116606363
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
2-(3-bromophenyl)-1-(4-ethylphenyl)ethanone
CID 60797716

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one (CID 103458379) is 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one is CCC(CC)C(O)C(=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The InChIKey is NBCDWPBQKJQRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-11(4-2)14(17)13(16)9-10-6-5-7-12(15)8-10/h5-8,11,14,17H,3-4,9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one?
1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one has a molecular weight of 299.21 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one is sourced from PubChem (CID 103458379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).