propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

C11H18O2 — CID 164948320

IUPACpropan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C11H18O2/c1-7(2)13-10(12)9-6-8(3)11(9,4)5/h7,9H,3,6H2,1-2,4-5H3
InChIKeyGFZKSQMRNMOPDS-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (PubChem CID 164948320) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
PubChem CID164948320
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namepropan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C11H18O2/c1-7(2)13-10(12)9-6-8(3)11(9,4)5/h7,9H,3,6H2,1-2,4-5H3
InChIKeyGFZKSQMRNMOPDS-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
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 propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (CID 164948320) is propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OC(C)C)C1(C)C.
What is the InChIKey of propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is GFZKSQMRNMOPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)13-10(12)9-6-8(3)11(9,4)5/h7,9H,3,6H2,1-2,4-5H3.
What are the key properties of propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 164948320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).