methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate

C16H22O2 — CID 116842847

IUPACmethyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(C)c(C)cc2C)CC1(C)C
InChIInChI=1S/C16H22O2/c1-10-7-12(3)13(8-11(10)2)16(14(17)18-6)9-15(16,4)5/h7-8H,9H2,1-6H3
InChIKeyVXIRCDNVBAYGBG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.45
Rot. Bonds2

About methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate

methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate (PubChem CID 116842847) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate
PubChem CID116842847
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(C)c(C)cc2C)CC1(C)C
InChIInChI=1S/C16H22O2/c1-10-7-12(3)13(8-11(10)2)16(14(17)18-6)9-15(16,4)5/h7-8H,9H2,1-6H3
InChIKeyVXIRCDNVBAYGBG-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate (CID 116842847) is methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2cc(C)c(C)cc2C)CC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate?
The InChIKey is VXIRCDNVBAYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-7-12(3)13(8-11(10)2)16(14(17)18-6)9-15(16,4)5/h7-8H,9H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate?
methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-1-(2,4,5-trimethylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116842847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).