ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate

C11H21BrO4 — CID 88660802

IUPACethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)C(Br)C(OC)OC
InChIInChI=1S/C11H21BrO4/c1-6-16-8(13)7-11(2,3)9(12)10(14-4)15-5/h9-10H,6-7H2,1-5H3
InChIKeyWLIQYSRBWDOOFG-UHFFFAOYSA-N
MW297.19 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate

ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate (PubChem CID 88660802) has the molecular formula C11H21BrO4 and a molecular weight of 297.19 g/mol. Its IUPAC name is ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate
PubChem CID88660802
Molecular FormulaC11H21BrO4
Molecular Weight297.19 g/mol
Exact Mass296.06
IUPAC Nameethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)C(Br)C(OC)OC
InChIInChI=1S/C11H21BrO4/c1-6-16-8(13)7-11(2,3)9(12)10(14-4)15-5/h9-10H,6-7H2,1-5H3
InChIKeyWLIQYSRBWDOOFG-UHFFFAOYSA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dimethylbutanoate;methane
CID 167622566
CID 119097783
CID 119097783
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
CID 23313861
ethyl 4-[(3-ethoxy-3-oxopropanoyl)amino]-5,5,5-trifluoro-3,3-dimethylpentanoate
CID 177238564
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
diethyl (2S)-2-bromobutanedioate
CID 10422366
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate?
The IUPAC name of ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate (CID 88660802) is ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate is CCOC(=O)CC(C)(C)C(Br)C(OC)OC.
What is the InChIKey of ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate?
The InChIKey is WLIQYSRBWDOOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO4/c1-6-16-8(13)7-11(2,3)9(12)10(14-4)15-5/h9-10H,6-7H2,1-5H3.
What are the key properties of ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate?
ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate has a molecular weight of 297.19 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate is sourced from PubChem (CID 88660802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).