bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate

C16H29BrO4 — CID 23073657

IUPACbis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate
SMILESCC(C)C(Br)(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H29BrO4/c1-11(2)16(17,12(18)20-9-14(3,4)5)13(19)21-10-15(6,7)8/h11H,9-10H2,1-8H3
InChIKeyRTERFBRQDTZALT-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.95
Rot. Bonds5

About bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate

bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate (PubChem CID 23073657) has the molecular formula C16H29BrO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate
PubChem CID23073657
Molecular FormulaC16H29BrO4
Molecular Weight365.31 g/mol
Exact Mass364.12
IUPAC Namebis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate
SMILESCC(C)C(Br)(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H29BrO4/c1-11(2)16(17,12(18)20-9-14(3,4)5)13(19)21-10-15(6,7)8/h11H,9-10H2,1-8H3
InChIKeyRTERFBRQDTZALT-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
2,2-dimethylpropyl acetate
CID 13552
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CID 86662579
2,2-dimethylpropyl 2,2-dichloropropanoate
CID 90264258
2,2-dimethylpropyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 153493812
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid
CID 118610905
2,2-dimethylpropyl 2-butanoyloxy-2-methylpropanoate
CID 163209297
2,2-dimethylpropyl carboniodidate
CID 71320370

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate (CID 23073657) is bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate is CC(C)C(Br)(C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate?
The InChIKey is RTERFBRQDTZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO4/c1-11(2)16(17,12(18)20-9-14(3,4)5)13(19)21-10-15(6,7)8/h11H,9-10H2,1-8H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate?
bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate has a molecular weight of 365.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-bromo-2-propan-2-ylpropanedioate is sourced from PubChem (CID 23073657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).