tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate

C12H22O4 — CID 123680863

IUPACtert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CCOCC1O
InChIInChI=1S/C12H22O4/c1-5-12(6-7-15-8-9(12)13)10(14)16-11(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyQPGQZBIPLAKDDT-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate

tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate (PubChem CID 123680863) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate
PubChem CID123680863
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nametert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CCOCC1O
InChIInChI=1S/C12H22O4/c1-5-12(6-7-15-8-9(12)13)10(14)16-11(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyQPGQZBIPLAKDDT-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate (CID 123680863) is tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate is CCC1(C(=O)OC(C)(C)C)CCOCC1O.
What is the InChIKey of tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate?
The InChIKey is QPGQZBIPLAKDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-12(6-7-15-8-9(12)13)10(14)16-11(2,3)4/h9,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate?
tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-3-hydroxyoxane-4-carboxylate is sourced from PubChem (CID 123680863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).