tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate

C13H24O4 — CID 139889594

IUPACtert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(OCC)C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-15-12(16-7-2)10-8-9(10)11(14)17-13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyCIRRLGDPXVLIAH-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds6

About tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate

tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate (PubChem CID 139889594) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
PubChem CID139889594
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nametert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(OCC)C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-15-12(16-7-2)10-8-9(10)11(14)17-13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyCIRRLGDPXVLIAH-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate (CID 139889594) is tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate is CCOC(OCC)C1CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate?
The InChIKey is CIRRLGDPXVLIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-15-12(16-7-2)10-8-9(10)11(14)17-13(3,4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate?
tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139889594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).