5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one

C9H12O4 — CID 72702482

IUPAC5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
SMILESCC1(CC2OCCO2)C=CC(=O)O1
InChIInChI=1S/C9H12O4/c1-9(3-2-7(10)13-9)6-8-11-4-5-12-8/h2-3,8H,4-6H2,1H3
InChIKeyRJFHECCINHYDCE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds2

About 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one

5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one (PubChem CID 72702482) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
PubChem CID72702482
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
SMILESCC1(CC2OCCO2)C=CC(=O)O1
InChIInChI=1S/C9H12O4/c1-9(3-2-7(10)13-9)6-8-11-4-5-12-8/h2-3,8H,4-6H2,1H3
InChIKeyRJFHECCINHYDCE-UHFFFAOYSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The IUPAC name of 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one (CID 72702482) is 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one.
What is the SMILES notation for 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The canonical SMILES for 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one is CC1(CC2OCCO2)C=CC(=O)O1.
What is the InChIKey of 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The InChIKey is RJFHECCINHYDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(3-2-7(10)13-9)6-8-11-4-5-12-8/h2-3,8H,4-6H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one is sourced from PubChem (CID 72702482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).