(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate

C11H12O5 — CID 72694197

IUPAC(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCc1ccc(C=O)o1
InChIInChI=1S/C11H12O5/c1-8(4-5-12)11(14)15-7-10-3-2-9(6-13)16-10/h2-3,6,12H,1,4-5,7H2
InChIKeyDVEBNONPNBAGBE-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.07
Rot. Bonds6

About (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate

(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 72694197) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate
PubChem CID72694197
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCc1ccc(C=O)o1
InChIInChI=1S/C11H12O5/c1-8(4-5-12)11(14)15-7-10-3-2-9(6-13)16-10/h2-3,6,12H,1,4-5,7H2
InChIKeyDVEBNONPNBAGBE-UHFFFAOYSA-N
XLogP1.07
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(Hydroxymethyl)furfural
CID 237332
2-Furancarboxylic acid
CID 6919
5-Hydroxymethyl-2-furoic acid
CID 80642
Furfuryl butyrate
CID 61167
Propyl 2-furoate
CID 11982
Allyl furoate
CID 61337
Furfuryl propionate
CID 61166
2,5-Furandicarboxylic acid
CID 76720
Ethyl 2-furoate
CID 11980
Furfuryl isovalerate
CID 61658
Furfuryl pentanoate
CID 61955
Hexyl 2-furoate
CID 61984

Frequently Asked Questions

What is the IUPAC name of (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate (CID 72694197) is (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OCc1ccc(C=O)o1.
What is the InChIKey of (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is DVEBNONPNBAGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-8(4-5-12)11(14)15-7-10-3-2-9(6-13)16-10/h2-3,6,12H,1,4-5,7H2.
What are the key properties of (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate?
(5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 224.21 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylfuran-2-yl)methyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 72694197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).