ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate

C16H22O2 — CID 134855085

IUPACethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)CC1(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O2/c1-6-18-14(17)16(5)10-15(16,4)13-8-7-11(2)12(3)9-13/h7-9H,6,10H2,1-5H3
InChIKeyWQOZFWVVTAVLNY-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.53
Rot. Bonds3

About ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate

ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate (PubChem CID 134855085) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID134855085
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)CC1(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H22O2/c1-6-18-14(17)16(5)10-15(16,4)13-8-7-11(2)12(3)9-13/h7-9H,6,10H2,1-5H3
InChIKeyWQOZFWVVTAVLNY-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate (CID 134855085) is ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1(C)CC1(C)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WQOZFWVVTAVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-18-14(17)16(5)10-15(16,4)13-8-7-11(2)12(3)9-13/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate?
ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylphenyl)-1,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134855085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).