1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one

C17H24O3 — CID 116746974

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C17H24O3/c1-4-17(3,20-5-2)16(18)12-15-14-9-7-6-8-13(14)10-11-19-15/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyKTZWDGOJKMBESB-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.46
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one

1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one (PubChem CID 116746974) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
PubChem CID116746974
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C17H24O3/c1-4-17(3,20-5-2)16(18)12-15-14-9-7-6-8-13(14)10-11-19-15/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyKTZWDGOJKMBESB-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-amine
CID 116758470
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
CID 119584701
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one (CID 116746974) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one is CCOC(C)(CC)C(=O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one?
The InChIKey is KTZWDGOJKMBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-17(3,20-5-2)16(18)12-15-14-9-7-6-8-13(14)10-11-19-15/h6-9,15H,4-5,10-12H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).