tert-butyl cyclopropanecarboxylate

C16H28O4 — CID 157212632

IUPACtert-butyl cyclopropanecarboxylate
SMILESCC(C)(C)OC(=O)C1CC1.CC(C)(C)OC(=O)C1CC1
InChIInChI=1S/2C8H14O2/c2*1-8(2,3)10-7(9)6-4-5-6/h2*6H,4-5H2,1-3H3
InChIKeyASBCYDYGDZDAMY-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl cyclopropanecarboxylate

tert-butyl cyclopropanecarboxylate (PubChem CID 157212632) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl cyclopropanecarboxylate.

Molecular Properties

Compound Nametert-butyl cyclopropanecarboxylate
PubChem CID157212632
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl cyclopropanecarboxylate
SMILESCC(C)(C)OC(=O)C1CC1.CC(C)(C)OC(=O)C1CC1
InChIInChI=1S/2C8H14O2/c2*1-8(2,3)10-7(9)6-4-5-6/h2*6H,4-5H2,1-3H3
InChIKeyASBCYDYGDZDAMY-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclopropanecarboxylate?
The IUPAC name of tert-butyl cyclopropanecarboxylate (CID 157212632) is tert-butyl cyclopropanecarboxylate.
What is the SMILES notation for tert-butyl cyclopropanecarboxylate?
The canonical SMILES for tert-butyl cyclopropanecarboxylate is CC(C)(C)OC(=O)C1CC1.CC(C)(C)OC(=O)C1CC1.
What is the InChIKey of tert-butyl cyclopropanecarboxylate?
The InChIKey is ASBCYDYGDZDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2/c2*1-8(2,3)10-7(9)6-4-5-6/h2*6H,4-5H2,1-3H3.
What are the key properties of tert-butyl cyclopropanecarboxylate?
tert-butyl cyclopropanecarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclopropanecarboxylate is sourced from PubChem (CID 157212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).