1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate

C14H21BrO6 — CID 11122076

IUPAC1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
SMILESC=C(Br)CC(CC(=O)OC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21BrO6/c1-9(15)7-14(11(17)19-5,12(18)20-6)8-10(16)21-13(2,3)4/h1,7-8H2,2-6H3
InChIKeyPAEVMXDAEQYWTK-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.35
Rot. Bonds6

About 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate

1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate (PubChem CID 11122076) has the molecular formula C14H21BrO6 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
PubChem CID11122076
Molecular FormulaC14H21BrO6
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
SMILESC=C(Br)CC(CC(=O)OC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21BrO6/c1-9(15)7-14(11(17)19-5,12(18)20-6)8-10(16)21-13(2,3)4/h1,7-8H2,2-6H3
InChIKeyPAEVMXDAEQYWTK-UHFFFAOYSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
CID 102398253
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
ditert-butyl 2-(2-aminoethyl)-2-methylbutanedioate;hydrochloride
CID 158367193
dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate
CID 101367116
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
CID 11359910
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
CID 171736291
tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate (CID 11122076) is 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate is C=C(Br)CC(CC(=O)OC(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate?
The InChIKey is PAEVMXDAEQYWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO6/c1-9(15)7-14(11(17)19-5,12(18)20-6)8-10(16)21-13(2,3)4/h1,7-8H2,2-6H3.
What are the key properties of 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate?
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate has a molecular weight of 365.22 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate is sourced from PubChem (CID 11122076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).