tert-butyl propanoate;hydrobromide

C7H15BrO2 — CID 172778720

IUPACtert-butyl propanoate;hydrobromide
SMILESBr.CCC(=O)OC(C)(C)C
InChIInChI=1S/C7H14O2.BrH/c1-5-6(8)9-7(2,3)4;/h5H2,1-4H3;1H
InChIKeyNYQDVBDMXYUSQS-UHFFFAOYSA-N
MW211.10 g/mol
LogP2.32
Rot. Bonds1

About tert-butyl propanoate;hydrobromide

tert-butyl propanoate;hydrobromide (PubChem CID 172778720) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is tert-butyl propanoate;hydrobromide.

Molecular Properties

Compound Nametert-butyl propanoate;hydrobromide
PubChem CID172778720
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Nametert-butyl propanoate;hydrobromide
SMILESBr.CCC(=O)OC(C)(C)C
InChIInChI=1S/C7H14O2.BrH/c1-5-6(8)9-7(2,3)4;/h5H2,1-4H3;1H
InChIKeyNYQDVBDMXYUSQS-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-propanoyloxypentanoate
CID 19889267
ditert-butyl pentanedioate
CID 3016405
tert-butyl decanoate;hydrobromide
CID 172791977
2-fluorobutan-2-yl propanoate
CID 158975712
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
CID 23087927
CID 89305747
CID 89305747
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
tert-butyl 2-aminoacetate;ethane
CID 143116857
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184

Frequently Asked Questions

What is the IUPAC name of tert-butyl propanoate;hydrobromide?
The IUPAC name of tert-butyl propanoate;hydrobromide (CID 172778720) is tert-butyl propanoate;hydrobromide.
What is the SMILES notation for tert-butyl propanoate;hydrobromide?
The canonical SMILES for tert-butyl propanoate;hydrobromide is Br.CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl propanoate;hydrobromide?
The InChIKey is NYQDVBDMXYUSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.BrH/c1-5-6(8)9-7(2,3)4;/h5H2,1-4H3;1H.
What are the key properties of tert-butyl propanoate;hydrobromide?
tert-butyl propanoate;hydrobromide has a molecular weight of 211.10 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl propanoate;hydrobromide is sourced from PubChem (CID 172778720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).