butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate

C12H21BrO2 — CID 11300360

IUPACbutyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Br)C(C)(C)C1(C)C
InChIInChI=1S/C12H21BrO2/c1-6-7-8-15-9(14)12(13)10(2,3)11(12,4)5/h6-8H2,1-5H3
InChIKeyKGRYYUKLVREMKN-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.53
Rot. Bonds4

About butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate

butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 11300360) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID11300360
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Namebutyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1(Br)C(C)(C)C1(C)C
InChIInChI=1S/C12H21BrO2/c1-6-7-8-15-9(14)12(13)10(2,3)11(12,4)5/h6-8H2,1-5H3
InChIKeyKGRYYUKLVREMKN-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 11300360) is butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate is CCCCOC(=O)C1(Br)C(C)(C)C1(C)C.
What is the InChIKey of butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is KGRYYUKLVREMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-6-7-8-15-9(14)12(13)10(2,3)11(12,4)5/h6-8H2,1-5H3.
What are the key properties of butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11300360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).