dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate

C14H23BrO4 — CID 102398253

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
SMILESC=C(Br)CC(CCC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H23BrO4/c1-10(15)9-14(11(16)18-5,12(17)19-6)8-7-13(2,3)4/h1,7-9H2,2-6H3
InChIKeyXCRUZCYIXJYONY-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.44
Rot. Bonds6

About dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate (PubChem CID 102398253) has the molecular formula C14H23BrO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
PubChem CID102398253
Molecular FormulaC14H23BrO4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
SMILESC=C(Br)CC(CCC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H23BrO4/c1-10(15)9-14(11(16)18-5,12(17)19-6)8-7-13(2,3)4/h1,7-9H2,2-6H3
InChIKeyXCRUZCYIXJYONY-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate
CID 101367116
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
CID 15396759
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
CID 11359910
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate
CID 11394578
methyl 2-bromo-2-chloropropanoate
CID 11052670
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
CID 14140204
4-hydroxy-5-methoxy-4-methyl-2-methylidene-5-oxopentanoic acid
CID 89306235

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate (CID 102398253) is dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate is C=C(Br)CC(CCC(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate?
The InChIKey is XCRUZCYIXJYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO4/c1-10(15)9-14(11(16)18-5,12(17)19-6)8-7-13(2,3)4/h1,7-9H2,2-6H3.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate has a molecular weight of 335.24 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate is sourced from PubChem (CID 102398253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).