furan-2,5-dione;3-methylbutane-1,3-diol

C9H14O5 — CID 170851722

IUPACfuran-2,5-dione;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.O=C1C=CC(=O)O1
InChIInChI=1S/C5H12O2.C4H2O3/c1-5(2,7)3-4-6;5-3-1-2-4(6)7-3/h6-7H,3-4H2,1-2H3;1-2H
InChIKeyLJUGLAVEFUFEEV-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.23
Rot. Bonds2

About furan-2,5-dione;3-methylbutane-1,3-diol

furan-2,5-dione;3-methylbutane-1,3-diol (PubChem CID 170851722) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is furan-2,5-dione;3-methylbutane-1,3-diol.

Molecular Properties

Compound Namefuran-2,5-dione;3-methylbutane-1,3-diol
PubChem CID170851722
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namefuran-2,5-dione;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.O=C1C=CC(=O)O1
InChIInChI=1S/C5H12O2.C4H2O3/c1-5(2,7)3-4-6;5-3-1-2-4(6)7-3/h6-7H,3-4H2,1-2H3;1-2H
InChIKeyLJUGLAVEFUFEEV-UHFFFAOYSA-N
XLogP-0.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;3-methylbutane-1,3-diol?
The IUPAC name of furan-2,5-dione;3-methylbutane-1,3-diol (CID 170851722) is furan-2,5-dione;3-methylbutane-1,3-diol.
What is the SMILES notation for furan-2,5-dione;3-methylbutane-1,3-diol?
The canonical SMILES for furan-2,5-dione;3-methylbutane-1,3-diol is CC(C)(O)CCO.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;3-methylbutane-1,3-diol?
The InChIKey is LJUGLAVEFUFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H2O3/c1-5(2,7)3-4-6;5-3-1-2-4(6)7-3/h6-7H,3-4H2,1-2H3;1-2H.
What are the key properties of furan-2,5-dione;3-methylbutane-1,3-diol?
furan-2,5-dione;3-methylbutane-1,3-diol has a molecular weight of 202.21 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;3-methylbutane-1,3-diol is sourced from PubChem (CID 170851722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).