methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate

C19H26O3 — CID 67667929

IUPACmethyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C(C)=O)C1(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H26O3/c1-11-8-12(2)16(13(3)9-11)19(6)15(14(4)20)10-18(19,5)17(21)22-7/h8-9,15H,10H2,1-7H3
InChIKeyTUCQCZDNGPJOBM-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate

methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate (PubChem CID 67667929) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate
PubChem CID67667929
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C(C)=O)C1(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H26O3/c1-11-8-12(2)16(13(3)9-11)19(6)15(14(4)20)10-18(19,5)17(21)22-7/h8-9,15H,10H2,1-7H3
InChIKeyTUCQCZDNGPJOBM-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate (CID 67667929) is methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate is COC(=O)C1(C)CC(C(C)=O)C1(C)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate?
The InChIKey is TUCQCZDNGPJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-11-8-12(2)16(13(3)9-11)19(6)15(14(4)20)10-18(19,5)17(21)22-7/h8-9,15H,10H2,1-7H3.
What are the key properties of methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate?
methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1,2-dimethyl-2-(2,4,6-trimethylphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 67667929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).