ethyl 3,4-dihydro-1H-isochromene-1-carboxylate

C12H14O3 — CID 12511862

IUPACethyl 3,4-dihydro-1H-isochromene-1-carboxylate
SMILESCCOC(=O)C1OCCc2ccccc21
InChIInChI=1S/C12H14O3/c1-2-14-12(13)11-10-6-4-3-5-9(10)7-8-15-11/h3-6,11H,2,7-8H2,1H3
InChIKeyGGOWNRLJAZPPIM-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.86
Rot. Bonds2

About ethyl 3,4-dihydro-1H-isochromene-1-carboxylate

ethyl 3,4-dihydro-1H-isochromene-1-carboxylate (PubChem CID 12511862) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3,4-dihydro-1H-isochromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydro-1H-isochromene-1-carboxylate
PubChem CID12511862
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 3,4-dihydro-1H-isochromene-1-carboxylate
SMILESCCOC(=O)C1OCCc2ccccc21
InChIInChI=1S/C12H14O3/c1-2-14-12(13)11-10-6-4-3-5-9(10)7-8-15-11/h3-6,11H,2,7-8H2,1H3
InChIKeyGGOWNRLJAZPPIM-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 132602980
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydro-1H-isochromene-1-carboxylate?
The IUPAC name of ethyl 3,4-dihydro-1H-isochromene-1-carboxylate (CID 12511862) is ethyl 3,4-dihydro-1H-isochromene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydro-1H-isochromene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dihydro-1H-isochromene-1-carboxylate is CCOC(=O)C1OCCc2ccccc21.
What is the InChIKey of ethyl 3,4-dihydro-1H-isochromene-1-carboxylate?
The InChIKey is GGOWNRLJAZPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-14-12(13)11-10-6-4-3-5-9(10)7-8-15-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 3,4-dihydro-1H-isochromene-1-carboxylate?
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydro-1H-isochromene-1-carboxylate is sourced from PubChem (CID 12511862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).