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

C15H20O2 — CID 79428811

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
SMILESCCC(CC1OCCc2ccccc21)C(C)=O
InChIInChI=1S/C15H20O2/c1-3-12(11(2)16)10-15-14-7-5-4-6-13(14)8-9-17-15/h4-7,12,15H,3,8-10H2,1-2H3
InChIKeySHEQHXBZFMJQHW-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.31
Rot. Bonds4

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

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one (PubChem CID 79428811) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
PubChem CID79428811
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
SMILESCCC(CC1OCCc2ccccc21)C(C)=O
InChIInChI=1S/C15H20O2/c1-3-12(11(2)16)10-15-14-7-5-4-6-13(14)8-9-17-15/h4-7,12,15H,3,8-10H2,1-2H3
InChIKeySHEQHXBZFMJQHW-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxypentan-2-amine
CID 116716259
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
CID 114983674
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one (CID 79428811) is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one is CCC(CC1OCCc2ccccc21)C(C)=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one?
The InChIKey is SHEQHXBZFMJQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-12(11(2)16)10-15-14-7-5-4-6-13(14)8-9-17-15/h4-7,12,15H,3,8-10H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one?
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one is sourced from PubChem (CID 79428811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).