methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate

C12H14O3 — CID 176954749

IUPACmethyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
SMILESCOC(=O)Cc1cccc2c1COCC2
InChIInChI=1S/C12H14O3/c1-14-12(13)7-10-4-2-3-9-5-6-15-8-11(9)10/h2-4H,5-8H2,1H3
InChIKeyLAIDOYYFRCTZCX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate

methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate (PubChem CID 176954749) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
PubChem CID176954749
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
SMILESCOC(=O)Cc1cccc2c1COCC2
InChIInChI=1S/C12H14O3/c1-14-12(13)7-10-4-2-3-9-5-6-15-8-11(9)10/h2-4H,5-8H2,1H3
InChIKeyLAIDOYYFRCTZCX-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isochromen-8-ylmethanamine
CID 82596475
2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
CID 165495757
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
8-chloro-3,4-dihydro-1H-isochromene
CID 90917909
3-(3,4-dihydro-1H-isochromen-8-ylmethyl)pyrrolidine
CID 84785514
8-fluoro-3,4-dihydro-1H-isochromene;N-methylmethanamine
CID 142279514
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate
CID 170986401
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate?
The IUPAC name of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate (CID 176954749) is methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate?
The canonical SMILES for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate is COC(=O)Cc1cccc2c1COCC2.
What is the InChIKey of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate?
The InChIKey is LAIDOYYFRCTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-12(13)7-10-4-2-3-9-5-6-15-8-11(9)10/h2-4H,5-8H2,1H3.
What are the key properties of methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate?
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate has a molecular weight of 206.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate is sourced from PubChem (CID 176954749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).