[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate

C9H12O5 — CID 23538080

IUPAC[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
SMILESCC1=C(C)C(C(O)COC=O)OC1=O
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3
InChIKeyJACLTFPPEKSBIX-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.22
Rot. Bonds4

About [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate

[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate (PubChem CID 23538080) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate.

Molecular Properties

Compound Name[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
PubChem CID23538080
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate
SMILESCC1=C(C)C(C(O)COC=O)OC1=O
InChIInChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3
InChIKeyJACLTFPPEKSBIX-UHFFFAOYSA-N
XLogP-0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The IUPAC name of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate (CID 23538080) is [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate.
What is the SMILES notation for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The canonical SMILES for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate is CC1=C(C)C(C(O)COC=O)OC1=O.
What is the InChIKey of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
The InChIKey is JACLTFPPEKSBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-6(2)9(12)14-8(5)7(11)3-13-4-10/h4,7-8,11H,3H2,1-2H3.
What are the key properties of [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate?
[2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate has a molecular weight of 200.19 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] formate is sourced from PubChem (CID 23538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).