2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one

C8H12O4 — CID 139590823

IUPAC2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one
SMILESCC1=C(CC(C)O)OC(O)C1=O
InChIInChI=1S/C8H12O4/c1-4(9)3-6-5(2)7(10)8(11)12-6/h4,8-9,11H,3H2,1-2H3
InChIKeyQTTCVLNLAFARBW-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.05
Rot. Bonds2

About 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one

2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one (PubChem CID 139590823) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one.

Molecular Properties

Compound Name2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one
PubChem CID139590823
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one
SMILESCC1=C(CC(C)O)OC(O)C1=O
InChIInChI=1S/C8H12O4/c1-4(9)3-6-5(2)7(10)8(11)12-6/h4,8-9,11H,3H2,1-2H3
InChIKeyQTTCVLNLAFARBW-UHFFFAOYSA-N
XLogP-0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nemanifuranone B
CID 139590822
2-Hydroxy-4-methyl-5-propyluran-3-one
CID 169491901
2,5-dimethyl-4-[(1'-butoxy)ethoxy]-3(2H)-furanone
CID 23321275
2,5-dimethyl-4-[(1'-ethoxy)ethoxy]-3(2H)-furanone
CID 23321276
(2,5-Dimethyl-4-oxofuran-3-yl) hydrogen carbonate
CID 117667869
4-(1-Methoxyethoxy)-2,5-dimethylfuran-3(2H)-one
CID 71337029
4-(Ethoxymethoxy)-2,5-dimethylfuran-3-one
CID 85543357
4-(1-Ethoxypropoxy)-2,5-dimethylfuran-3-one
CID 85543367
(2R)-2-hydroxy-5-[(2R)-2-hydroxypropyl]-4-methylfuran-3-one
CID 162815166
(2R)-2-hydroxy-4-methyl-5-propylfuran-3-one
CID 162822250

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one?
The IUPAC name of 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one (CID 139590823) is 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one.
What is the SMILES notation for 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one?
The canonical SMILES for 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one is CC1=C(CC(C)O)OC(O)C1=O.
What is the InChIKey of 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one?
The InChIKey is QTTCVLNLAFARBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4(9)3-6-5(2)7(10)8(11)12-6/h4,8-9,11H,3H2,1-2H3.
What are the key properties of 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one?
2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one has a molecular weight of 172.18 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-hydroxypropyl)-4-methylfuran-3-one is sourced from PubChem (CID 139590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).