1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one

C14H19BrO2 — CID 103024454

IUPAC1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(C)CCC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-14(2,17-3)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyHQADFIFFAGXZJO-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.77
Rot. Bonds6

About 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one

1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one (PubChem CID 103024454) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
PubChem CID103024454
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(C)CCC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-14(2,17-3)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyHQADFIFFAGXZJO-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115515773
1-(2,6-difluorophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024499
2-(3-bromophenyl)acetate
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N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
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methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
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1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
iodo 2-(3-bromophenyl)acetate
CID 155449676
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CID 55186208
bromo 2-(3-bromophenyl)acetate
CID 174910278
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CID 115053028
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CID 81483325

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one?
The IUPAC name of 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one (CID 103024454) is 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one is COC(C)(C)CCC(=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one?
The InChIKey is HQADFIFFAGXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-14(2,17-3)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one?
1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one has a molecular weight of 299.21 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methoxy-5-methylhexan-2-one is sourced from PubChem (CID 103024454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).