2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one

C15H20O2 — CID 86243687

IUPAC2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one
SMILESCCC(=O)C(C)C1OC(C)Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-4-14(16)11(3)15-13-8-6-5-7-12(13)9-10(2)17-15/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyJOKNLVSEGPAXQY-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.30
Rot. Bonds3

About 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one

2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one (PubChem CID 86243687) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one.

Molecular Properties

Compound Name2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one
PubChem CID86243687
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one
SMILESCCC(=O)C(C)C1OC(C)Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-4-14(16)11(3)15-13-8-6-5-7-12(13)9-10(2)17-15/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyJOKNLVSEGPAXQY-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one?
The IUPAC name of 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one (CID 86243687) is 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one.
What is the SMILES notation for 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one?
The canonical SMILES for 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one is CCC(=O)C(C)C1OC(C)Cc2ccccc21.
What is the InChIKey of 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one?
The InChIKey is JOKNLVSEGPAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-14(16)11(3)15-13-8-6-5-7-12(13)9-10(2)17-15/h5-8,10-11,15H,4,9H2,1-3H3.
What are the key properties of 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one?
2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one is sourced from PubChem (CID 86243687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).