(2,5-dimethoxy-2H-furan-5-yl)methyl acetate

C9H14O5 — CID 12809174

IUPAC(2,5-dimethoxy-2H-furan-5-yl)methyl acetate
SMILESCOC1C=CC(COC(C)=O)(OC)O1
InChIInChI=1S/C9H14O5/c1-7(10)13-6-9(12-3)5-4-8(11-2)14-9/h4-5,8H,6H2,1-3H3
InChIKeyPNBHKLXBFOBICU-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.45
Rot. Bonds4

About (2,5-dimethoxy-2H-furan-5-yl)methyl acetate

(2,5-dimethoxy-2H-furan-5-yl)methyl acetate (PubChem CID 12809174) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2,5-dimethoxy-2H-furan-5-yl)methyl acetate.

Molecular Properties

Compound Name(2,5-dimethoxy-2H-furan-5-yl)methyl acetate
PubChem CID12809174
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2,5-dimethoxy-2H-furan-5-yl)methyl acetate
SMILESCOC1C=CC(COC(C)=O)(OC)O1
InChIInChI=1S/C9H14O5/c1-7(10)13-6-9(12-3)5-4-8(11-2)14-9/h4-5,8H,6H2,1-3H3
InChIKeyPNBHKLXBFOBICU-UHFFFAOYSA-N
XLogP0.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxy-2H-furan-5-yl)methyl acetate?
The IUPAC name of (2,5-dimethoxy-2H-furan-5-yl)methyl acetate (CID 12809174) is (2,5-dimethoxy-2H-furan-5-yl)methyl acetate.
What is the SMILES notation for (2,5-dimethoxy-2H-furan-5-yl)methyl acetate?
The canonical SMILES for (2,5-dimethoxy-2H-furan-5-yl)methyl acetate is COC1C=CC(COC(C)=O)(OC)O1.
What is the InChIKey of (2,5-dimethoxy-2H-furan-5-yl)methyl acetate?
The InChIKey is PNBHKLXBFOBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-7(10)13-6-9(12-3)5-4-8(11-2)14-9/h4-5,8H,6H2,1-3H3.
What are the key properties of (2,5-dimethoxy-2H-furan-5-yl)methyl acetate?
(2,5-dimethoxy-2H-furan-5-yl)methyl acetate has a molecular weight of 202.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxy-2H-furan-5-yl)methyl acetate is sourced from PubChem (CID 12809174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).