tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate

C13H20O2 — CID 164648779

IUPACtert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)15-12(14)8-11-7-9-4-5-10(11)6-9/h8-10H,4-7H2,1-3H3/b11-8-
InChIKeyBFDKXANEGLDFIH-FLIBITNWSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate

tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate (PubChem CID 164648779) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
PubChem CID164648779
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nametert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/CC2CCC1C2
InChIInChI=1S/C13H20O2/c1-13(2,3)15-12(14)8-11-7-9-4-5-10(11)6-9/h8-10H,4-7H2,1-3H3/b11-8-
InChIKeyBFDKXANEGLDFIH-FLIBITNWSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 86646125
tert-butyl (2Z)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129283593
2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid
CID 174268092
tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 129283510
tert-butyl (2Z)-2-[4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetate
CID 169069153
tert-butyl 2-[(1S,5R)-3-butan-2-yl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 131728904
tert-butyl 2-cyclobutylideneacetate;formic acid
CID 162050243
(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
CID 174157501
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
tert-butyl 2-[3-(3-methylbutyl)oxolan-2-ylidene]acetate
CID 72796467
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
tert-butyl (2Z)-2-[2-methylidene-5-tri(propan-2-yl)silyloxycyclopentylidene]acetate
CID 11003077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The IUPAC name of tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate (CID 164648779) is tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate.
What is the SMILES notation for tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The canonical SMILES for tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate is CC(C)(C)OC(=O)/C=C1/CC2CCC1C2.
What is the InChIKey of tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
The InChIKey is BFDKXANEGLDFIH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2,3)15-12(14)8-11-7-9-4-5-10(11)6-9/h8-10H,4-7H2,1-3H3/b11-8-.
What are the key properties of tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate?
tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate has a molecular weight of 208.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(2-bicyclo[2.2.1]heptanylidene)acetate is sourced from PubChem (CID 164648779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).