3-methyl-5,6,7,8-tetrahydroisochromen-1-one

C10H12O2 — CID 14088626

IUPAC3-methyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCc1cc2c(c(=O)o1)CCCC2
InChIInChI=1S/C10H12O2/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h6H,2-5H2,1H3
InChIKeyDFLDHJGVLSKJNF-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.83
Rot. Bonds

About 3-methyl-5,6,7,8-tetrahydroisochromen-1-one

3-methyl-5,6,7,8-tetrahydroisochromen-1-one (PubChem CID 14088626) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-methyl-5,6,7,8-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name3-methyl-5,6,7,8-tetrahydroisochromen-1-one
PubChem CID14088626
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-methyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCc1cc2c(c(=O)o1)CCCC2
InChIInChI=1S/C10H12O2/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h6H,2-5H2,1H3
InChIKeyDFLDHJGVLSKJNF-UHFFFAOYSA-N
XLogP1.83
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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6-Heptyl-4-methylpyran-2-one
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4-Hydroxy-6-methyl-3-tetradecylpyran-2-one
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3-Heptyl-6-hexyl-4-hydroxypyran-2-one
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6-Heptyl-4-hydroxy-3-octylpyran-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6,7,8-tetrahydroisochromen-1-one?
The IUPAC name of 3-methyl-5,6,7,8-tetrahydroisochromen-1-one (CID 14088626) is 3-methyl-5,6,7,8-tetrahydroisochromen-1-one.
What is the SMILES notation for 3-methyl-5,6,7,8-tetrahydroisochromen-1-one?
The canonical SMILES for 3-methyl-5,6,7,8-tetrahydroisochromen-1-one is Cc1cc2c(c(=O)o1)CCCC2.
What is the InChIKey of 3-methyl-5,6,7,8-tetrahydroisochromen-1-one?
The InChIKey is DFLDHJGVLSKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7-6-8-4-2-3-5-9(8)10(11)12-7/h6H,2-5H2,1H3.
What are the key properties of 3-methyl-5,6,7,8-tetrahydroisochromen-1-one?
3-methyl-5,6,7,8-tetrahydroisochromen-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6,7,8-tetrahydroisochromen-1-one is sourced from PubChem (CID 14088626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).