1-(5-methylfuran-3-yl)but-3-ene-1,2-diol

C9H12O3 — CID 130149487

IUPAC1-(5-methylfuran-3-yl)but-3-ene-1,2-diol
SMILESC=CC(O)C(O)c1coc(C)c1
InChIInChI=1S/C9H12O3/c1-3-8(10)9(11)7-4-6(2)12-5-7/h3-5,8-11H,1H2,2H3
InChIKeyXLGFCSWWJZCDIB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.17
Rot. Bonds3

About 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol

1-(5-methylfuran-3-yl)but-3-ene-1,2-diol (PubChem CID 130149487) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol.

Molecular Properties

Compound Name1-(5-methylfuran-3-yl)but-3-ene-1,2-diol
PubChem CID130149487
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(5-methylfuran-3-yl)but-3-ene-1,2-diol
SMILESC=CC(O)C(O)c1coc(C)c1
InChIInChI=1S/C9H12O3/c1-3-8(10)9(11)7-4-6(2)12-5-7/h3-5,8-11H,1H2,2H3
InChIKeyXLGFCSWWJZCDIB-UHFFFAOYSA-N
XLogP1.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 57196583
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CID 115786196
1-(5-methylfuran-3-yl)pent-3-yn-1-ol
CID 115779861
N,3-dimethyl-1-(5-methylfuran-3-yl)but-2-en-1-amine
CID 105004467
1-(5-methylfuran-3-yl)-N-propylbut-3-en-1-amine
CID 115814330
2-ethenyl-4-propan-2-ylfuran
CID 154202119
(5-methylfuran-3-yl)-(2,4,6-trimethoxyphenyl)methanol
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CID 105319592

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol?
The IUPAC name of 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol (CID 130149487) is 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol.
What is the SMILES notation for 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol?
The canonical SMILES for 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol is C=CC(O)C(O)c1coc(C)c1.
What is the InChIKey of 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol?
The InChIKey is XLGFCSWWJZCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-8(10)9(11)7-4-6(2)12-5-7/h3-5,8-11H,1H2,2H3.
What are the key properties of 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol?
1-(5-methylfuran-3-yl)but-3-ene-1,2-diol has a molecular weight of 168.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-3-yl)but-3-ene-1,2-diol is sourced from PubChem (CID 130149487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).