4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one

C10H12O3 — CID 163140528

IUPAC4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCC1=C(O)C2=C(CCCC2=O)OC1
InChIInChI=1S/C10H12O3/c1-6-5-13-8-4-2-3-7(11)9(8)10(6)12/h12H,2-5H2,1H3
InChIKeyJPLDAQIJLFVYDE-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.86
Rot. Bonds

About 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one

4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one (PubChem CID 163140528) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one
PubChem CID163140528
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCC1=C(O)C2=C(CCCC2=O)OC1
InChIInChI=1S/C10H12O3/c1-6-5-13-8-4-2-3-7(11)9(8)10(6)12/h12H,2-5H2,1H3
InChIKeyJPLDAQIJLFVYDE-UHFFFAOYSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one (CID 163140528) is 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one is CC1=C(O)C2=C(CCCC2=O)OC1.
What is the InChIKey of 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one?
The InChIKey is JPLDAQIJLFVYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-5-13-8-4-2-3-7(11)9(8)10(6)12/h12H,2-5H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one?
4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one has a molecular weight of 180.20 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 163140528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).