tert-butyl 3-methylidenecyclobutane-1-carboxylate

C10H16O2 — CID 14434460

IUPACtert-butyl 3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16O2/c1-7-5-8(6-7)9(11)12-10(2,3)4/h8H,1,5-6H2,2-4H3
InChIKeyFLQMUIAECQUUIU-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl 3-methylidenecyclobutane-1-carboxylate

tert-butyl 3-methylidenecyclobutane-1-carboxylate (PubChem CID 14434460) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is tert-butyl 3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidenecyclobutane-1-carboxylate
PubChem CID14434460
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametert-butyl 3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16O2/c1-7-5-8(6-7)9(11)12-10(2,3)4/h8H,1,5-6H2,2-4H3
InChIKeyFLQMUIAECQUUIU-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-methylidenecyclobutane-1-carboxylate (CID 14434460) is tert-butyl 3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methylidenecyclobutane-1-carboxylate?
The InChIKey is FLQMUIAECQUUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-5-8(6-7)9(11)12-10(2,3)4/h8H,1,5-6H2,2-4H3.
What are the key properties of tert-butyl 3-methylidenecyclobutane-1-carboxylate?
tert-butyl 3-methylidenecyclobutane-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 14434460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).