4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one

C10H10O3 — CID 130130101

IUPAC4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc(CO)c2c1C(=O)OC2
InChIInChI=1S/C10H10O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,11H,4-5H2,1H3
InChIKeyUKJSMSBUTRUKJQ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.16
Rot. Bonds1

About 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one

4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one (PubChem CID 130130101) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
PubChem CID130130101
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc(CO)c2c1C(=O)OC2
InChIInChI=1S/C10H10O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,11H,4-5H2,1H3
InChIKeyUKJSMSBUTRUKJQ-UHFFFAOYSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-4-pentyl-3H-2-benzofuran-1-one
CID 58304350
4-bromo-7-methyl-3H-2-benzofuran-1-one;carbanide;ethane;ethanol;4-(4-hydroxybutyl)-7-methyl-3H-2-benzofuran-1-one;palladium;bis(tritiomethane)
CID 161258996
7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 71384796
7-hydroxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 146683418
(7-methyl-2,3-dihydro-1H-inden-4-yl)methanol
CID 117276140
5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
CID 101369916
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793
(5-amino-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)methanol
CID 130044029
5-ethenyl-4,7-dimethyl-3H-2-benzofuran-1-one
CID 66643943
7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
CID 141399667
(4S)-4-(hydroxymethyl)-3-[(4-methylnaphthalen-1-yl)methyl]-1,3-oxazolidin-2-one
CID 97274733
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 23725722

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one (CID 130130101) is 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one is Cc1ccc(CO)c2c1C(=O)OC2.
What is the InChIKey of 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one?
The InChIKey is UKJSMSBUTRUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,11H,4-5H2,1H3.
What are the key properties of 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one?
4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one has a molecular weight of 178.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-7-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 130130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).