methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate

C10H14O4 — CID 74832966

IUPACmethyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate
SMILESCC=C1C(=O)OCCC1CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8-7(6-9(11)13-2)4-5-14-10(8)12/h3,7H,4-6H2,1-2H3
InChIKeyNINSLWBFGHOXJY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate

methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate (PubChem CID 74832966) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate
PubChem CID74832966
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate
SMILESCC=C1C(=O)OCCC1CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8-7(6-9(11)13-2)4-5-14-10(8)12/h3,7H,4-6H2,1-2H3
InChIKeyNINSLWBFGHOXJY-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
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-(3-ethylidene-2-oxooxan-4-yl)acetate?
The IUPAC name of methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate (CID 74832966) is methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate?
The canonical SMILES for methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate is CC=C1C(=O)OCCC1CC(=O)OC.
What is the InChIKey of methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate?
The InChIKey is NINSLWBFGHOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-8-7(6-9(11)13-2)4-5-14-10(8)12/h3,7H,4-6H2,1-2H3.
What are the key properties of methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate?
methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylidene-2-oxooxan-4-yl)acetate is sourced from PubChem (CID 74832966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).