tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H24Cl2O3 — CID 139988308

IUPACtert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(COCc2c(Cl)cccc2Cl)C1(C)C
InChIInChI=1S/C18H24Cl2O3/c1-17(2,3)23-16(21)15-12(18(15,4)5)10-22-9-11-13(19)7-6-8-14(11)20/h6-8,12,15H,9-10H2,1-5H3
InChIKeyGPORQEHPEVWSES-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate

tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139988308) has the molecular formula C18H24Cl2O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139988308
Molecular FormulaC18H24Cl2O3
Molecular Weight359.29 g/mol
Exact Mass358.11
IUPAC Nametert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(COCc2c(Cl)cccc2Cl)C1(C)C
InChIInChI=1S/C18H24Cl2O3/c1-17(2,3)23-16(21)15-12(18(15,4)5)10-22-9-11-13(19)7-6-8-14(11)20/h6-8,12,15H,9-10H2,1-5H3
InChIKeyGPORQEHPEVWSES-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 139988308) is tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1C(COCc2c(Cl)cccc2Cl)C1(C)C.
What is the InChIKey of tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GPORQEHPEVWSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O3/c1-17(2,3)23-16(21)15-12(18(15,4)5)10-22-9-11-13(19)7-6-8-14(11)20/h6-8,12,15H,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate?
tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 359.29 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-dichlorophenyl)methoxymethyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139988308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).