1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione

C13H15BrO4 — CID 114079049

IUPAC1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
SMILESCOC(OC)C(=O)C(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO4/c1-8(12(16)13(17-2)18-3)11(15)9-5-4-6-10(14)7-9/h4-8,13H,1-3H3
InChIKeyVFXZWQGOVJKHPX-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.46
Rot. Bonds6

About 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione

1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione (PubChem CID 114079049) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
PubChem CID114079049
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
SMILESCOC(OC)C(=O)C(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO4/c1-8(12(16)13(17-2)18-3)11(15)9-5-4-6-10(14)7-9/h4-8,13H,1-3H3
InChIKeyVFXZWQGOVJKHPX-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62745023
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
1-(3-hydroxyphenyl)-2,2-dimethoxyethanone
CID 19101529
1-(3-bromophenyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 54856242
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
3-bromobenzoic acid;ethane
CID 143530590
3-bromo-N-butan-2-yl-N-(2-methoxyethyl)benzamide
CID 54946264

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione?
The IUPAC name of 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione (CID 114079049) is 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione.
What is the SMILES notation for 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione?
The canonical SMILES for 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione is COC(OC)C(=O)C(C)C(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione?
The InChIKey is VFXZWQGOVJKHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8(12(16)13(17-2)18-3)11(15)9-5-4-6-10(14)7-9/h4-8,13H,1-3H3.
What are the key properties of 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione?
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione has a molecular weight of 315.16 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione is sourced from PubChem (CID 114079049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).