3-ethyl-7-(hydroxymethyl)isochromen-1-one

C12H12O3 — CID 166864161

IUPAC3-ethyl-7-(hydroxymethyl)isochromen-1-one
SMILESCCc1cc2ccc(CO)cc2c(=O)o1
InChIInChI=1S/C12H12O3/c1-2-10-6-9-4-3-8(7-13)5-11(9)12(14)15-10/h3-6,13H,2,7H2,1H3
InChIKeyOSVGHHARVMQXSG-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.85
Rot. Bonds2

About 3-ethyl-7-(hydroxymethyl)isochromen-1-one

3-ethyl-7-(hydroxymethyl)isochromen-1-one (PubChem CID 166864161) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-ethyl-7-(hydroxymethyl)isochromen-1-one.

Molecular Properties

Compound Name3-ethyl-7-(hydroxymethyl)isochromen-1-one
PubChem CID166864161
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-ethyl-7-(hydroxymethyl)isochromen-1-one
SMILESCCc1cc2ccc(CO)cc2c(=O)o1
InChIInChI=1S/C12H12O3/c1-2-10-6-9-4-3-8(7-13)5-11(9)12(14)15-10/h3-6,13H,2,7H2,1H3
InChIKeyOSVGHHARVMQXSG-UHFFFAOYSA-N
XLogP1.85
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(hydroxymethyl)isochromen-1-one?
The IUPAC name of 3-ethyl-7-(hydroxymethyl)isochromen-1-one (CID 166864161) is 3-ethyl-7-(hydroxymethyl)isochromen-1-one.
What is the SMILES notation for 3-ethyl-7-(hydroxymethyl)isochromen-1-one?
The canonical SMILES for 3-ethyl-7-(hydroxymethyl)isochromen-1-one is CCc1cc2ccc(CO)cc2c(=O)o1.
What is the InChIKey of 3-ethyl-7-(hydroxymethyl)isochromen-1-one?
The InChIKey is OSVGHHARVMQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-10-6-9-4-3-8(7-13)5-11(9)12(14)15-10/h3-6,13H,2,7H2,1H3.
What are the key properties of 3-ethyl-7-(hydroxymethyl)isochromen-1-one?
3-ethyl-7-(hydroxymethyl)isochromen-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(hydroxymethyl)isochromen-1-one is sourced from PubChem (CID 166864161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).