propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

C11H18O2 — CID 164948321

IUPACpropyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCCC)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-6-13-10(12)9-7-8(2)11(9,3)4/h9H,2,5-7H2,1,3-4H3
InChIKeySCTAMZJPGQBEII-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate

propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (PubChem CID 164948321) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
PubChem CID164948321
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namepropyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCCC)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-6-13-10(12)9-7-8(2)11(9,3)4/h9H,2,5-7H2,1,3-4H3
InChIKeySCTAMZJPGQBEII-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

Analyze propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate (CID 164948321) is propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OCCC)C1(C)C.
What is the InChIKey of propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is SCTAMZJPGQBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-13-10(12)9-7-8(2)11(9,3)4/h9H,2,5-7H2,1,3-4H3.
What are the key properties of propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate?
propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 164948321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).