3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione

C9H12O4 — CID 134859634

IUPAC3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione
SMILESCC1=C(CC[C@@H](C)O)C(=O)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-4-7-6(2)8(11)13-9(7)12/h5,10H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyKEAYQGLNSDWIEF-RXMQYKEDSA-N
MW184.19 g/mol
LogP0.55
Rot. Bonds3

About 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione

3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione (PubChem CID 134859634) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione
PubChem CID134859634
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione
SMILESCC1=C(CC[C@@H](C)O)C(=O)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-4-7-6(2)8(11)13-9(7)12/h5,10H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyKEAYQGLNSDWIEF-RXMQYKEDSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Asperochrin B
CID 122206500
Ficifuranone A
CID 139584106
Aspilactonol A
CID 139586154
Ficifuranone B
CID 139587081
4-(Hydroxymethyl)-2-propylfuran-3-carboxylic acid
CID 154700504
3-Hydroxy-1-cyclopentene-1-carboxylic acid methyl ester
CID 45089964
Ethyl 2-hydroxycyclopentene-1-carboxylate
CID 59651655
[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate
CID 134859656
3-(3-Hydroxybutyl)-4-methylfuran-2,5-dione
CID 134859717
3-[(3S)-3-hydroxybutyl]-4-methylfuran-2,5-dione
CID 134859721
Ethyl 3-hydroxycyclopentene-1-carboxylate
CID 154713667
Ethyl 3-methoxycyclopentene-1-carboxylate
CID 17976199

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione?
The IUPAC name of 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione (CID 134859634) is 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione?
The canonical SMILES for 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione is CC1=C(CC[C@@H](C)O)C(=O)OC1=O.
What is the InChIKey of 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione?
The InChIKey is KEAYQGLNSDWIEF-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)3-4-7-6(2)8(11)13-9(7)12/h5,10H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione?
3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione has a molecular weight of 184.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxybutyl]-4-methylfuran-2,5-dione is sourced from PubChem (CID 134859634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).