ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate

C13H14O4 — CID 67521184

IUPACethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2C=C1CO
InChIInChI=1S/C13H14O4/c1-2-16-13(15)12-10(8-14)7-9-5-3-4-6-11(9)17-12/h3-7,12,14H,2,8H2,1H3
InChIKeyFWCKRPXJWGHTSL-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.39
Rot. Bonds3

About ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate

ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate (PubChem CID 67521184) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
PubChem CID67521184
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2C=C1CO
InChIInChI=1S/C13H14O4/c1-2-16-13(15)12-10(8-14)7-9-5-3-4-6-11(9)17-12/h3-7,12,14H,2,8H2,1H3
InChIKeyFWCKRPXJWGHTSL-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate (CID 67521184) is ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate is CCOC(=O)C1Oc2ccccc2C=C1CO.
What is the InChIKey of ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate?
The InChIKey is FWCKRPXJWGHTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-16-13(15)12-10(8-14)7-9-5-3-4-6-11(9)17-12/h3-7,12,14H,2,8H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate?
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate is sourced from PubChem (CID 67521184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).