4-butyl-5-hydroxy-2,3-dihydropyran-6-one

C9H14O3 — CID 71321621

IUPAC4-butyl-5-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCC1=C(O)C(=O)OCC1
InChIInChI=1S/C9H14O3/c1-2-3-4-7-5-6-12-9(11)8(7)10/h10H,2-6H2,1H3
InChIKeyGTRMPHMXNILJED-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.94
Rot. Bonds3

About 4-butyl-5-hydroxy-2,3-dihydropyran-6-one

4-butyl-5-hydroxy-2,3-dihydropyran-6-one (PubChem CID 71321621) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-butyl-5-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-butyl-5-hydroxy-2,3-dihydropyran-6-one
PubChem CID71321621
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-butyl-5-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCC1=C(O)C(=O)OCC1
InChIInChI=1S/C9H14O3/c1-2-3-4-7-5-6-12-9(11)8(7)10/h10H,2-6H2,1H3
InChIKeyGTRMPHMXNILJED-UHFFFAOYSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of 4-butyl-5-hydroxy-2,3-dihydropyran-6-one (CID 71321621) is 4-butyl-5-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-butyl-5-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for 4-butyl-5-hydroxy-2,3-dihydropyran-6-one is CCCCC1=C(O)C(=O)OCC1.
What is the InChIKey of 4-butyl-5-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is GTRMPHMXNILJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-4-7-5-6-12-9(11)8(7)10/h10H,2-6H2,1H3.
What are the key properties of 4-butyl-5-hydroxy-2,3-dihydropyran-6-one?
4-butyl-5-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 170.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 71321621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).