tert-butyl 3-(1-ethylcyclopropyl)propanoate

C12H22O2 — CID 166027705

IUPACtert-butyl 3-(1-ethylcyclopropyl)propanoate
SMILESCCC1(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-5-12(8-9-12)7-6-10(13)14-11(2,3)4/h5-9H2,1-4H3
InChIKeyUEVQGHIASNRLIB-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 3-(1-ethylcyclopropyl)propanoate

tert-butyl 3-(1-ethylcyclopropyl)propanoate (PubChem CID 166027705) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 3-(1-ethylcyclopropyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-ethylcyclopropyl)propanoate
PubChem CID166027705
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 3-(1-ethylcyclopropyl)propanoate
SMILESCCC1(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-5-12(8-9-12)7-6-10(13)14-11(2,3)4/h5-9H2,1-4H3
InChIKeyUEVQGHIASNRLIB-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(1-hydroxycyclobutyl)propanoate
CID 10910542
tert-butyl 3-[(1-ethylcyclobutyl)amino]propanoate
CID 103264791
tert-butyl 2-(3-ethylazetidin-3-yl)acetate
CID 118030861
tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
CID 157413904
tert-butyl 2-[(1-ethylcyclopropyl)methylamino]propanoate
CID 103734836
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-[3,5,7-tris(aminomethyl)-1-adamantyl]propanoate
CID 58390551
tert-butyl N-[2-[(1-ethylcyclopropyl)methylamino]ethyl]carbamate
CID 103735451
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046
tert-butyl propanoate;hydrobromide
CID 172778720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-ethylcyclopropyl)propanoate?
The IUPAC name of tert-butyl 3-(1-ethylcyclopropyl)propanoate (CID 166027705) is tert-butyl 3-(1-ethylcyclopropyl)propanoate.
What is the SMILES notation for tert-butyl 3-(1-ethylcyclopropyl)propanoate?
The canonical SMILES for tert-butyl 3-(1-ethylcyclopropyl)propanoate is CCC1(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(1-ethylcyclopropyl)propanoate?
The InChIKey is UEVQGHIASNRLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-12(8-9-12)7-6-10(13)14-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-ethylcyclopropyl)propanoate?
tert-butyl 3-(1-ethylcyclopropyl)propanoate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-ethylcyclopropyl)propanoate is sourced from PubChem (CID 166027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).