2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

C11H12O3 — CID 121218657

IUPAC2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC1(CO)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H12O3/c1-11(7-12)6-9(13)8-4-2-3-5-10(8)14-11/h2-5,12H,6-7H2,1H3
InChIKeyODCSMTGDTJRZTD-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.40
Rot. Bonds1

About 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (PubChem CID 121218657) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
PubChem CID121218657
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC1(CO)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H12O3/c1-11(7-12)6-9(13)8-4-2-3-5-10(8)14-11/h2-5,12H,6-7H2,1H3
InChIKeyODCSMTGDTJRZTD-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (CID 121218657) is 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is CC1(CO)CC(=O)c2ccccc2O1.
What is the InChIKey of 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The InChIKey is ODCSMTGDTJRZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(7-12)6-9(13)8-4-2-3-5-10(8)14-11/h2-5,12H,6-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one has a molecular weight of 192.21 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 121218657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).