3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one

C7H10O5 — CID 10261580

IUPAC3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one
SMILESCOC1(OC)C=C(CO)C(=O)O1
InChIInChI=1S/C7H10O5/c1-10-7(11-2)3-5(4-8)6(9)12-7/h3,8H,4H2,1-2H3
InChIKeyIVUPXAYBOKAQNR-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.59
Rot. Bonds3

About 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one

3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one (PubChem CID 10261580) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one
PubChem CID10261580
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one
SMILESCOC1(OC)C=C(CO)C(=O)O1
InChIInChI=1S/C7H10O5/c1-10-7(11-2)3-5(4-8)6(9)12-7/h3,8H,4H2,1-2H3
InChIKeyIVUPXAYBOKAQNR-UHFFFAOYSA-N
XLogP-0.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
CID 162667640
2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-
CID 6440421
2,5-Dihydrofuran-3-carboxylic acid
CID 55302555
5-oxo-2H-furan-3-carboxylic acid
CID 290511
3-(Hydroxymethyl)furan-2(5H)-one
CID 10464328
2-(2-Methylbut-2-enoyloxymethyl)but-2-enoic acid
CID 155257
2-(Acetyloxymethyl)but-2-enoic acid
CID 54486930
Methyl 2,5-dimethoxy-2,5-dihydrofuran-3-carboxylate
CID 12827045
Methyl 2-(hydroxymethyl)but-2-enoate
CID 72732887
(Z)-2-(acetyloxymethyl)but-2-enoic acid
CID 133682229
ethyl (E)-2-(hydroxymethyl)but-2-enoate
CID 15372256
5-Hydroxy-3-(hydroxymethyl)-5-methylfuran-2 (5h)-one
CID 102318968

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one?
The IUPAC name of 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one (CID 10261580) is 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one is COC1(OC)C=C(CO)C(=O)O1.
What is the InChIKey of 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one?
The InChIKey is IVUPXAYBOKAQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-10-7(11-2)3-5(4-8)6(9)12-7/h3,8H,4H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one?
3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one has a molecular weight of 174.15 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5,5-dimethoxyfuran-2-one is sourced from PubChem (CID 10261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).