methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate

C18H30O3 — CID 123798868

IUPACmethyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate
SMILESCOC(=O)CC1C(C)CC1C1CCC(C)C(C)C(C)C1=O
InChIInChI=1S/C18H30O3/c1-10-6-7-14(18(20)13(4)12(10)3)16-8-11(2)15(16)9-17(19)21-5/h10-16H,6-9H2,1-5H3
InChIKeyMIANJCGYRHGXBS-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.71
Rot. Bonds3

About methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate

methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate (PubChem CID 123798868) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate
PubChem CID123798868
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate
SMILESCOC(=O)CC1C(C)CC1C1CCC(C)C(C)C(C)C1=O
InChIInChI=1S/C18H30O3/c1-10-6-7-14(18(20)13(4)12(10)3)16-8-11(2)15(16)9-17(19)21-5/h10-16H,6-9H2,1-5H3
InChIKeyMIANJCGYRHGXBS-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]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-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate?
The IUPAC name of methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate (CID 123798868) is methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate is COC(=O)CC1C(C)CC1C1CCC(C)C(C)C(C)C1=O.
What is the InChIKey of methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate?
The InChIKey is MIANJCGYRHGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-10-6-7-14(18(20)13(4)12(10)3)16-8-11(2)15(16)9-17(19)21-5/h10-16H,6-9H2,1-5H3.
What are the key properties of methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate?
methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate has a molecular weight of 294.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-(3,4,5-trimethyl-2-oxocycloheptyl)cyclobutyl]acetate is sourced from PubChem (CID 123798868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).