tert-butyl 2-cyclobutylideneacetate;formic acid

C11H18O4 — CID 162050243

IUPACtert-butyl 2-cyclobutylideneacetate;formic acid
SMILESCC(C)(C)OC(=O)C=C1CCC1.O=CO
InChIInChI=1S/C10H16O2.CH2O2/c1-10(2,3)12-9(11)7-8-5-4-6-8;2-1-3/h7H,4-6H2,1-3H3;1H,(H,2,3)
InChIKeyYYLJYBLMDUFWRE-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 2-cyclobutylideneacetate;formic acid

tert-butyl 2-cyclobutylideneacetate;formic acid (PubChem CID 162050243) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl 2-cyclobutylideneacetate;formic acid.

Molecular Properties

Compound Nametert-butyl 2-cyclobutylideneacetate;formic acid
PubChem CID162050243
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl 2-cyclobutylideneacetate;formic acid
SMILESCC(C)(C)OC(=O)C=C1CCC1.O=CO
InChIInChI=1S/C10H16O2.CH2O2/c1-10(2,3)12-9(11)7-8-5-4-6-8;2-1-3/h7H,4-6H2,1-3H3;1H,(H,2,3)
InChIKeyYYLJYBLMDUFWRE-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
ethyl 2-cyclobutylideneacetate
CID 15724666
(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
CID 174157501
tert-butyl 2-(2-formylcyclopenten-1-yl)acetate
CID 14088604
tert-butyl 2-[1-(2-methyl-6H-1,3-oxazin-4-yl)piperidin-4-ylidene]acetate
CID 123906177
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl N-(cyclopentylidenemethyl)carbamate
CID 123797596
prop-2-ynyl 2-cyclobutylideneacetate
CID 130611902
N-tert-butyl-2-cyclobutylideneacetamide
CID 130685902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclobutylideneacetate;formic acid?
The IUPAC name of tert-butyl 2-cyclobutylideneacetate;formic acid (CID 162050243) is tert-butyl 2-cyclobutylideneacetate;formic acid.
What is the SMILES notation for tert-butyl 2-cyclobutylideneacetate;formic acid?
The canonical SMILES for tert-butyl 2-cyclobutylideneacetate;formic acid is CC(C)(C)OC(=O)C=C1CCC1.O=CO.
What is the InChIKey of tert-butyl 2-cyclobutylideneacetate;formic acid?
The InChIKey is YYLJYBLMDUFWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.CH2O2/c1-10(2,3)12-9(11)7-8-5-4-6-8;2-1-3/h7H,4-6H2,1-3H3;1H,(H,2,3).
What are the key properties of tert-butyl 2-cyclobutylideneacetate;formic acid?
tert-butyl 2-cyclobutylideneacetate;formic acid has a molecular weight of 214.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclobutylideneacetate;formic acid is sourced from PubChem (CID 162050243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).