ethyl 3-hydroxy-2-methylchromene-2-carboxylate

C13H14O4 — CID 151498146

IUPACethyl 3-hydroxy-2-methylchromene-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccccc2C=C1O
InChIInChI=1S/C13H14O4/c1-3-16-12(15)13(2)11(14)8-9-6-4-5-7-10(9)17-13/h4-8,14H,3H2,1-2H3
InChIKeyPPVQHRURZDGLGM-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.30
Rot. Bonds2

About ethyl 3-hydroxy-2-methylchromene-2-carboxylate

ethyl 3-hydroxy-2-methylchromene-2-carboxylate (PubChem CID 151498146) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methylchromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methylchromene-2-carboxylate
PubChem CID151498146
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 3-hydroxy-2-methylchromene-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2ccccc2C=C1O
InChIInChI=1S/C13H14O4/c1-3-16-12(15)13(2)11(14)8-9-6-4-5-7-10(9)17-13/h4-8,14H,3H2,1-2H3
InChIKeyPPVQHRURZDGLGM-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-2-methylchromene-3-carboxylate
CID 102081434
ethyl 2-ethyl-2-(trifluoromethyl)chromene-3-carboxylate
CID 151697551
diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
CID 14686998
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
CID 141075704
1-(2-methoxy-2-methylchromen-3-yl)ethanone
CID 102125757
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
ethyl (2R)-3-iodo-4-phenyl-2-(trifluoromethyl)oxete-2-carboxylate
CID 57344143
N-(diaminomethylidene)-2,2-dimethylchromene-3-carboxamide
CID 10220496
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-methylchromene-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2-methylchromene-2-carboxylate (CID 151498146) is ethyl 3-hydroxy-2-methylchromene-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2-methylchromene-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2-methylchromene-2-carboxylate is CCOC(=O)C1(C)Oc2ccccc2C=C1O.
What is the InChIKey of ethyl 3-hydroxy-2-methylchromene-2-carboxylate?
The InChIKey is PPVQHRURZDGLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-16-12(15)13(2)11(14)8-9-6-4-5-7-10(9)17-13/h4-8,14H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-methylchromene-2-carboxylate?
ethyl 3-hydroxy-2-methylchromene-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methylchromene-2-carboxylate is sourced from PubChem (CID 151498146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).