2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one

C11H14O3 — CID 11074276

IUPAC2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one
SMILESCCCCC1OC(=O)C=C1C#CCO
InChIInChI=1S/C11H14O3/c1-2-3-6-10-9(5-4-7-12)8-11(13)14-10/h8,10,12H,2-3,6-7H2,1H3
InChIKeyKSCUCMSFVQOQRZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.02
Rot. Bonds3

About 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one

2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one (PubChem CID 11074276) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one
PubChem CID11074276
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one
SMILESCCCCC1OC(=O)C=C1C#CCO
InChIInChI=1S/C11H14O3/c1-2-3-6-10-9(5-4-7-12)8-11(13)14-10/h8,10,12H,2-3,6-7H2,1H3
InChIKeyKSCUCMSFVQOQRZ-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one?
The IUPAC name of 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one (CID 11074276) is 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one.
What is the SMILES notation for 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one?
The canonical SMILES for 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one is CCCCC1OC(=O)C=C1C#CCO.
What is the InChIKey of 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one?
The InChIKey is KSCUCMSFVQOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-6-10-9(5-4-7-12)8-11(13)14-10/h8,10,12H,2-3,6-7H2,1H3.
What are the key properties of 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one?
2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one has a molecular weight of 194.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(3-hydroxyprop-1-ynyl)-2H-furan-5-one is sourced from PubChem (CID 11074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).