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

C16H22O3 — CID 114984029

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O3/c1-2-9-18-10-8-14(17)12-16-15-6-4-3-5-13(15)7-11-19-16/h3-6,16H,2,7-12H2,1H3
InChIKeyMIXYSKIDKKRXGM-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.08
Rot. Bonds7

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

1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one (PubChem CID 114984029) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
PubChem CID114984029
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O3/c1-2-9-18-10-8-14(17)12-16-15-6-4-3-5-13(15)7-11-19-16/h3-6,16H,2,7-12H2,1H3
InChIKeyMIXYSKIDKKRXGM-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
4-propoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 105082812
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
CID 116746974
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589822
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
1-(3,4-dihydro-1H-isochromen-1-yl)-3-morpholin-2-ylpropan-2-one
CID 116586320

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one (CID 114984029) is 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one is CCCOCCC(=O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one?
The InChIKey is MIXYSKIDKKRXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-9-18-10-8-14(17)12-16-15-6-4-3-5-13(15)7-11-19-16/h3-6,16H,2,7-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.08, 7 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)-4-propoxybutan-2-one is sourced from PubChem (CID 114984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).