methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate

C11H18O4 — CID 77100810

IUPACmethyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate
SMILESCCC(=CCOC1CCOC1)C(=O)OC
InChIInChI=1S/C11H18O4/c1-3-9(11(12)13-2)4-7-15-10-5-6-14-8-10/h4,10H,3,5-8H2,1-2H3
InChIKeyYMNBXDIYSPROFB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate

methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate (PubChem CID 77100810) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate
PubChem CID77100810
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate
SMILESCCC(=CCOC1CCOC1)C(=O)OC
InChIInChI=1S/C11H18O4/c1-3-9(11(12)13-2)4-7-15-10-5-6-14-8-10/h4,10H,3,5-8H2,1-2H3
InChIKeyYMNBXDIYSPROFB-UHFFFAOYSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate (CID 77100810) is methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate is CCC(=CCOC1CCOC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate?
The InChIKey is YMNBXDIYSPROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-9(11(12)13-2)4-7-15-10-5-6-14-8-10/h4,10H,3,5-8H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate?
methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(oxolan-3-yloxy)but-2-enoate is sourced from PubChem (CID 77100810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).