6-(3-hydroxypropyl)-4-methoxypyran-2-one

C9H12O4 — CID 139587395

IUPAC6-(3-hydroxypropyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCO)oc(=O)c1
InChIInChI=1S/C9H12O4/c1-12-8-5-7(3-2-4-10)13-9(11)6-8/h5-6,10H,2-4H2,1H3
InChIKeyRYGUPZGVNOZNPO-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.57
Rot. Bonds4

About 6-(3-hydroxypropyl)-4-methoxypyran-2-one

6-(3-hydroxypropyl)-4-methoxypyran-2-one (PubChem CID 139587395) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-4-methoxypyran-2-one
PubChem CID139587395
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-(3-hydroxypropyl)-4-methoxypyran-2-one
SMILESCOc1cc(CCCO)oc(=O)c1
InChIInChI=1S/C9H12O4/c1-12-8-5-7(3-2-4-10)13-9(11)6-8/h5-6,10H,2-4H2,1H3
InChIKeyRYGUPZGVNOZNPO-UHFFFAOYSA-N
XLogP0.57
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-4-methoxypyran-2-one?
The IUPAC name of 6-(3-hydroxypropyl)-4-methoxypyran-2-one (CID 139587395) is 6-(3-hydroxypropyl)-4-methoxypyran-2-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-4-methoxypyran-2-one?
The canonical SMILES for 6-(3-hydroxypropyl)-4-methoxypyran-2-one is COc1cc(CCCO)oc(=O)c1.
What is the InChIKey of 6-(3-hydroxypropyl)-4-methoxypyran-2-one?
The InChIKey is RYGUPZGVNOZNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8-5-7(3-2-4-10)13-9(11)6-8/h5-6,10H,2-4H2,1H3.
What are the key properties of 6-(3-hydroxypropyl)-4-methoxypyran-2-one?
6-(3-hydroxypropyl)-4-methoxypyran-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-4-methoxypyran-2-one is sourced from PubChem (CID 139587395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).