butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate

C12H16O6 — CID 16753354

IUPACbutyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)C(O)C1=CC(O)OC1=O
InChIInChI=1S/C12H16O6/c1-3-4-5-17-11(15)7(2)10(14)8-6-9(13)18-12(8)16/h6,9-10,13-14H,2-5H2,1H3
InChIKeyZKNFTGRNLSIOSA-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.05
Rot. Bonds6

About butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate

butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate (PubChem CID 16753354) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
PubChem CID16753354
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namebutyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)C(O)C1=CC(O)OC1=O
InChIInChI=1S/C12H16O6/c1-3-4-5-17-11(15)7(2)10(14)8-6-9(13)18-12(8)16/h6,9-10,13-14H,2-5H2,1H3
InChIKeyZKNFTGRNLSIOSA-UHFFFAOYSA-N
XLogP0.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate (CID 16753354) is butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate is C=C(C(=O)OCCCC)C(O)C1=CC(O)OC1=O.
What is the InChIKey of butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
The InChIKey is ZKNFTGRNLSIOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-4-5-17-11(15)7(2)10(14)8-6-9(13)18-12(8)16/h6,9-10,13-14H,2-5H2,1H3.
What are the key properties of butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate?
butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate has a molecular weight of 256.25 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[hydroxy-(2-hydroxy-5-oxo-2H-furan-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 16753354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).