3-methoxy-2-(2-oxobutyl)-2H-furan-5-one

C9H12O4 — CID 11423970

IUPAC3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
SMILESCCC(=O)CC1OC(=O)C=C1OC
InChIInChI=1S/C9H12O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5,8H,3-4H2,1-2H3
InChIKeyDBZLPCCISTZHHF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds4

About 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one

3-methoxy-2-(2-oxobutyl)-2H-furan-5-one (PubChem CID 11423970) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
PubChem CID11423970
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-methoxy-2-(2-oxobutyl)-2H-furan-5-one
SMILESCCC(=O)CC1OC(=O)C=C1OC
InChIInChI=1S/C9H12O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5,8H,3-4H2,1-2H3
InChIKeyDBZLPCCISTZHHF-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one?
The IUPAC name of 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one (CID 11423970) is 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one.
What is the SMILES notation for 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one?
The canonical SMILES for 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one is CCC(=O)CC1OC(=O)C=C1OC.
What is the InChIKey of 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one?
The InChIKey is DBZLPCCISTZHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5,8H,3-4H2,1-2H3.
What are the key properties of 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one?
3-methoxy-2-(2-oxobutyl)-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-oxobutyl)-2H-furan-5-one is sourced from PubChem (CID 11423970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).