tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate

C12H19BrO2 — CID 10880330

IUPACtert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCCC=C1Br
InChIInChI=1S/C12H19BrO2/c1-12(2,3)15-11(14)8-9-6-4-5-7-10(9)13/h7,9H,4-6,8H2,1-3H3
InChIKeyCFRXTLGYWACZJI-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate

tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate (PubChem CID 10880330) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
PubChem CID10880330
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Nametert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CCCC=C1Br
InChIInChI=1S/C12H19BrO2/c1-12(2,3)15-11(14)8-9-6-4-5-7-10(9)13/h7,9H,4-6,8H2,1-3H3
InChIKeyCFRXTLGYWACZJI-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
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tert-butyl 5-(hydroxymethyl)cyclopentene-1-carboxylate
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tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
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tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
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tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate (CID 10880330) is tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate is CC(C)(C)OC(=O)CC1CCCC=C1Br.
What is the InChIKey of tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate?
The InChIKey is CFRXTLGYWACZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-12(2,3)15-11(14)8-9-6-4-5-7-10(9)13/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate?
tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate has a molecular weight of 275.19 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 10880330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).