2-(2-hydroxypropyl)-2,5-dihydropyran-6-one

C8H12O3 — CID 130142582

IUPAC2-(2-hydroxypropyl)-2,5-dihydropyran-6-one
SMILESCC(O)CC1C=CCC(=O)O1
InChIInChI=1S/C8H12O3/c1-6(9)5-7-3-2-4-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3
InChIKeyAKFALGLEKZLUNZ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds2

About 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one

2-(2-hydroxypropyl)-2,5-dihydropyran-6-one (PubChem CID 130142582) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-2,5-dihydropyran-6-one
PubChem CID130142582
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-(2-hydroxypropyl)-2,5-dihydropyran-6-one
SMILESCC(O)CC1C=CCC(=O)O1
InChIInChI=1S/C8H12O3/c1-6(9)5-7-3-2-4-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3
InChIKeyAKFALGLEKZLUNZ-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one?
The IUPAC name of 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one (CID 130142582) is 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one?
The canonical SMILES for 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one is CC(O)CC1C=CCC(=O)O1.
What is the InChIKey of 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one?
The InChIKey is AKFALGLEKZLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)5-7-3-2-4-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one?
2-(2-hydroxypropyl)-2,5-dihydropyran-6-one has a molecular weight of 156.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-2,5-dihydropyran-6-one is sourced from PubChem (CID 130142582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).