3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one

C11H14O4 — CID 21037698

IUPAC3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1OC(=O)C(C)=C1C1OCCO1
InChIInChI=1S/C11H14O4/c1-3-4-8-9(7(2)10(12)15-8)11-13-5-6-14-11/h3,8,11H,1,4-6H2,2H3
InChIKeyZSHSAFMWZDRYPK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.18
Rot. Bonds3

About 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one

3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one (PubChem CID 21037698) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one
PubChem CID21037698
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1OC(=O)C(C)=C1C1OCCO1
InChIInChI=1S/C11H14O4/c1-3-4-8-9(7(2)10(12)15-8)11-13-5-6-14-11/h3,8,11H,1,4-6H2,2H3
InChIKeyZSHSAFMWZDRYPK-UHFFFAOYSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one (CID 21037698) is 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one is C=CCC1OC(=O)C(C)=C1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one?
The InChIKey is ZSHSAFMWZDRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-8-9(7(2)10(12)15-8)11-13-5-6-14-11/h3,8,11H,1,4-6H2,2H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one?
3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one has a molecular weight of 210.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one is sourced from PubChem (CID 21037698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).