tert-butyl 3-(3-methylidenecyclobutyl)propanoate

C12H20O2 — CID 159592323

IUPACtert-butyl 3-(3-methylidenecyclobutyl)propanoate
SMILESC=C1CC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-9-7-10(8-9)5-6-11(13)14-12(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyNXHMHALKMQXZBA-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 3-(3-methylidenecyclobutyl)propanoate

tert-butyl 3-(3-methylidenecyclobutyl)propanoate (PubChem CID 159592323) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl 3-(3-methylidenecyclobutyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylidenecyclobutyl)propanoate
PubChem CID159592323
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl 3-(3-methylidenecyclobutyl)propanoate
SMILESC=C1CC(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-9-7-10(8-9)5-6-11(13)14-12(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyNXHMHALKMQXZBA-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
tert-butyl 3-[3-(methylaminomethyl)cyclohexyl]propanoate
CID 129273081
ditert-butyl pentanedioate
CID 3016405
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
tert-butyl 3-[3-(methylcarbamoyl)cyclohexyl]propanoate
CID 129273082
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
tert-butyl 3-[(3S)-3-(propan-2-ylcarbamoyl)cyclopentyl]propanoate
CID 166872099
tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
CID 11000197
tert-butyl 22-(4-acetylcyclohexyl)-20-oxodocosanoate
CID 157460111
CID 178115933
CID 178115933
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylidenecyclobutyl)propanoate?
The IUPAC name of tert-butyl 3-(3-methylidenecyclobutyl)propanoate (CID 159592323) is tert-butyl 3-(3-methylidenecyclobutyl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methylidenecyclobutyl)propanoate?
The canonical SMILES for tert-butyl 3-(3-methylidenecyclobutyl)propanoate is C=C1CC(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-methylidenecyclobutyl)propanoate?
The InChIKey is NXHMHALKMQXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-10(8-9)5-6-11(13)14-12(2,3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 3-(3-methylidenecyclobutyl)propanoate?
tert-butyl 3-(3-methylidenecyclobutyl)propanoate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylidenecyclobutyl)propanoate is sourced from PubChem (CID 159592323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).