ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate

C9H14O4 — CID 11041440

IUPACethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CO)C1
InChIInChI=1S/C9H14O4/c1-3-12-9(11)8-4-7(5-10)13-6(8)2/h7,10H,3-5H2,1-2H3
InChIKeyMGJWVQFRAGRDTL-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate

ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 11041440) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID11041440
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(CO)C1
InChIInChI=1S/C9H14O4/c1-3-12-9(11)8-4-7(5-10)13-6(8)2/h7,10H,3-5H2,1-2H3
InChIKeyMGJWVQFRAGRDTL-UHFFFAOYSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 11041440) is ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)OC(CO)C1.
What is the InChIKey of ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is MGJWVQFRAGRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-9(11)8-4-7(5-10)13-6(8)2/h7,10H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate?
ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 11041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).