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

C14H18O2 — CID 105098669

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)12-11-7-5-4-6-10(11)8-9-16-12/h4-7,12H,8-9H2,1-3H3
InChIKeyKLSATIPWLAWJES-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.92
Rot. Bonds1

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

1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 105098669) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
PubChem CID105098669
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)12-11-7-5-4-6-10(11)8-9-16-12/h4-7,12H,8-9H2,1-3H3
InChIKeyKLSATIPWLAWJES-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
N-(1-anilino-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75431245
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
CID 102178177
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one (CID 105098669) is 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KLSATIPWLAWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)13(15)12-11-7-5-4-6-10(11)8-9-16-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 105098669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).