ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate

C14H14O4 — CID 900059

IUPACethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIInChI=1S/C14H14O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-8,15H,2,9H2,1H3
InChIKeyDMKQQSCPXCUMKK-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.62
Rot. Bonds4

About ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate

ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate (PubChem CID 900059) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate
PubChem CID900059
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIInChI=1S/C14H14O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-8,15H,2,9H2,1H3
InChIKeyDMKQQSCPXCUMKK-UHFFFAOYSA-N
XLogP2.62
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate (CID 900059) is ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1.
What is the InChIKey of ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate?
The InChIKey is DMKQQSCPXCUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-8,15H,2,9H2,1H3.
What are the key properties of ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate?
ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate has a molecular weight of 246.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(hydroxymethyl)furan-2-yl]benzoate is sourced from PubChem (CID 900059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).