1-(5-methylfuran-2-yl)butane-1,4-diol

C9H14O3 — CID 116861366

IUPAC1-(5-methylfuran-2-yl)butane-1,4-diol
SMILESCc1ccc(C(O)CCCO)o1
InChIInChI=1S/C9H14O3/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8,10-11H,2-3,6H2,1H3
InChIKeyAUFJAYODJXKWOU-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.39
Rot. Bonds4

About 1-(5-methylfuran-2-yl)butane-1,4-diol

1-(5-methylfuran-2-yl)butane-1,4-diol (PubChem CID 116861366) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)butane-1,4-diol.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)butane-1,4-diol
PubChem CID116861366
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(5-methylfuran-2-yl)butane-1,4-diol
SMILESCc1ccc(C(O)CCCO)o1
InChIInChI=1S/C9H14O3/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8,10-11H,2-3,6H2,1H3
InChIKeyAUFJAYODJXKWOU-UHFFFAOYSA-N
XLogP1.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)butane-1,4-diol?
The IUPAC name of 1-(5-methylfuran-2-yl)butane-1,4-diol (CID 116861366) is 1-(5-methylfuran-2-yl)butane-1,4-diol.
What is the SMILES notation for 1-(5-methylfuran-2-yl)butane-1,4-diol?
The canonical SMILES for 1-(5-methylfuran-2-yl)butane-1,4-diol is Cc1ccc(C(O)CCCO)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)butane-1,4-diol?
The InChIKey is AUFJAYODJXKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-4-5-9(12-7)8(11)3-2-6-10/h4-5,8,10-11H,2-3,6H2,1H3.
What are the key properties of 1-(5-methylfuran-2-yl)butane-1,4-diol?
1-(5-methylfuran-2-yl)butane-1,4-diol has a molecular weight of 170.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)butane-1,4-diol is sourced from PubChem (CID 116861366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).