methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate

C11H18O2 — CID 135069125

IUPACmethyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate
SMILESC=C1C(CC(=O)OC)C(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-7-9(6-10(12)13-5)8(2)11(7,3)4/h8-9H,1,6H2,2-5H3
InChIKeyYQRQHRHKMBDKMC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds2

About methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate

methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate (PubChem CID 135069125) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate
PubChem CID135069125
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate
SMILESC=C1C(CC(=O)OC)C(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-7-9(6-10(12)13-5)8(2)11(7,3)4/h8-9H,1,6H2,2-5H3
InChIKeyYQRQHRHKMBDKMC-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate 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 methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate?
The IUPAC name of methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate (CID 135069125) is methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate.
What is the SMILES notation for methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate?
The canonical SMILES for methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate is C=C1C(CC(=O)OC)C(C)C1(C)C.
What is the InChIKey of methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate?
The InChIKey is YQRQHRHKMBDKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-9(6-10(12)13-5)8(2)11(7,3)4/h8-9H,1,6H2,2-5H3.
What are the key properties of methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate?
methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate has a molecular weight of 182.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3-trimethyl-4-methylidenecyclobutyl)acetate is sourced from PubChem (CID 135069125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).