methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate

C12H18O4 — CID 71318830

IUPACmethyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate
SMILESCOC(=O)C=C1CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C12H18O4/c1-8(13)16-10-6-5-9(12(10,2)3)7-11(14)15-4/h7,10H,5-6H2,1-4H3
InChIKeyMYEJLHSHILPONX-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate

methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate (PubChem CID 71318830) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate
PubChem CID71318830
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate
SMILESCOC(=O)C=C1CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C12H18O4/c1-8(13)16-10-6-5-9(12(10,2)3)7-11(14)15-4/h7,10H,5-6H2,1-4H3
InChIKeyMYEJLHSHILPONX-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)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-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate?
The IUPAC name of methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate (CID 71318830) is methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate.
What is the SMILES notation for methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate?
The canonical SMILES for methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate is COC(=O)C=C1CCC(OC(C)=O)C1(C)C.
What is the InChIKey of methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate?
The InChIKey is MYEJLHSHILPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)16-10-6-5-9(12(10,2)3)7-11(14)15-4/h7,10H,5-6H2,1-4H3.
What are the key properties of methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate?
methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyloxy-2,2-dimethylcyclopentylidene)acetate is sourced from PubChem (CID 71318830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).