(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol

C11H14O3 — CID 699020

IUPAC(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol
SMILESCc1ccc([C@H](O)C#CC(C)(C)O)o1
InChIInChI=1S/C11H14O3/c1-8-4-5-10(14-8)9(12)6-7-11(2,3)13/h4-5,9,12-13H,1-3H3/t9-/m1/s1
InChIKeyYSJQPPZIJRVGME-SECBINFHSA-N
MW194.23 g/mol
LogP1.40
Rot. Bonds1

About (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol

(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol (PubChem CID 699020) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol.

Molecular Properties

Compound Name(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol
PubChem CID699020
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol
SMILESCc1ccc([C@H](O)C#CC(C)(C)O)o1
InChIInChI=1S/C11H14O3/c1-8-4-5-10(14-8)9(12)6-7-11(2,3)13/h4-5,9,12-13H,1-3H3/t9-/m1/s1
InChIKeyYSJQPPZIJRVGME-SECBINFHSA-N
XLogP1.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol?
The IUPAC name of (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol (CID 699020) is (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol.
What is the SMILES notation for (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol?
The canonical SMILES for (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol is Cc1ccc([C@H](O)C#CC(C)(C)O)o1.
What is the InChIKey of (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol?
The InChIKey is YSJQPPZIJRVGME-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-4-5-10(14-8)9(12)6-7-11(2,3)13/h4-5,9,12-13H,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol?
(1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol has a molecular weight of 194.23 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-methyl-1-(5-methylfuran-2-yl)pent-2-yne-1,4-diol is sourced from PubChem (CID 699020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).