3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one

C10H12O3 — CID 162815938

IUPAC3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
SMILESCC=CC=CC1OC(=O)C=CC1O
InChIInChI=1S/C10H12O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h2-9,11H,1H3
InChIKeyOOQUCJPSNWQKFG-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.96
Rot. Bonds2

About 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one

3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one (PubChem CID 162815938) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
PubChem CID162815938
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
SMILESCC=CC=CC1OC(=O)C=CC1O
InChIInChI=1S/C10H12O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h2-9,11H,1H3
InChIKeyOOQUCJPSNWQKFG-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one?
The IUPAC name of 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one (CID 162815938) is 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one is CC=CC=CC1OC(=O)C=CC1O.
What is the InChIKey of 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one?
The InChIKey is OOQUCJPSNWQKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h2-9,11H,1H3.
What are the key properties of 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one?
3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one has a molecular weight of 180.20 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 162815938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).