ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate

C11H20O4 — CID 121221361

IUPACethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCC1OCCO1
InChIInChI=1S/C11H20O4/c1-3-9(11(12)13-4-2)5-6-10-14-7-8-15-10/h9-10H,3-8H2,1-2H3
InChIKeyQPGSZODYQOOLTB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate

ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate (PubChem CID 121221361) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
PubChem CID121221361
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCC1OCCO1
InChIInChI=1S/C11H20O4/c1-3-9(11(12)13-4-2)5-6-10-14-7-8-15-10/h9-10H,3-8H2,1-2H3
InChIKeyQPGSZODYQOOLTB-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate?
The IUPAC name of ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate (CID 121221361) is ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate?
The canonical SMILES for ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate is CCOC(=O)C(CC)CCC1OCCO1.
What is the InChIKey of ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate?
The InChIKey is QPGSZODYQOOLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-9(11(12)13-4-2)5-6-10-14-7-8-15-10/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate?
ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate is sourced from PubChem (CID 121221361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).