(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione

C13H15BrO2 — CID 51567159

IUPAC(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
SMILESCC(=O)C[C@H](C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c1-9(7-10(2)15)8-13(16)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyGXIZPWDFYZDAMM-VIFPVBQESA-N
MW283.16 g/mol
LogP3.64
Rot. Bonds5

About (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione

(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione (PubChem CID 51567159) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
PubChem CID51567159
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
SMILESCC(=O)C[C@H](C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2/c1-9(7-10(2)15)8-13(16)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyGXIZPWDFYZDAMM-VIFPVBQESA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
[3-(4-bromophenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139082701
1-(4-bromophenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926841
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
CID 7104134

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione (CID 51567159) is (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione is CC(=O)C[C@H](C)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione?
The InChIKey is GXIZPWDFYZDAMM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrO2/c1-9(7-10(2)15)8-13(16)11-3-5-12(14)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione?
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione has a molecular weight of 283.16 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione is sourced from PubChem (CID 51567159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).