methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate

C13H16O4 — CID 104524938

IUPACmethyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
SMILESCOC(=O)C(O)C1c2ccccc2OCC1C
InChIInChI=1S/C13H16O4/c1-8-7-17-10-6-4-3-5-9(10)11(8)12(14)13(15)16-2/h3-6,8,11-12,14H,7H2,1-2H3
InChIKeyTZUWOWLTONCDCP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate

methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate (PubChem CID 104524938) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
PubChem CID104524938
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
SMILESCOC(=O)C(O)C1c2ccccc2OCC1C
InChIInChI=1S/C13H16O4/c1-8-7-17-10-6-4-3-5-9(10)11(8)12(14)13(15)16-2/h3-6,8,11-12,14H,7H2,1-2H3
InChIKeyTZUWOWLTONCDCP-UHFFFAOYSA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
CID 155471731
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294
methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
CID 103492669
N-methyl-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanamide
CID 104524073
N-(4-amino-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106152017
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate (CID 104524938) is methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate is COC(=O)C(O)C1c2ccccc2OCC1C.
What is the InChIKey of methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate?
The InChIKey is TZUWOWLTONCDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-7-17-10-6-4-3-5-9(10)11(8)12(14)13(15)16-2/h3-6,8,11-12,14H,7H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate?
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate is sourced from PubChem (CID 104524938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).