ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate

C16H22O7 — CID 100954074

IUPACethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate
SMILESCCOC(=O)Cc1coc(CC(=O)OCC)c1CC(=O)OCC
InChIInChI=1S/C16H22O7/c1-4-20-14(17)7-11-10-23-13(9-16(19)22-6-3)12(11)8-15(18)21-5-2/h10H,4-9H2,1-3H3
InChIKeyYNTLPYQCXCPKAC-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.60
Rot. Bonds9

About ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate

ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate (PubChem CID 100954074) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate
PubChem CID100954074
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Nameethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate
SMILESCCOC(=O)Cc1coc(CC(=O)OCC)c1CC(=O)OCC
InChIInChI=1S/C16H22O7/c1-4-20-14(17)7-11-10-23-13(9-16(19)22-6-3)12(11)8-15(18)21-5-2/h10H,4-9H2,1-3H3
InChIKeyYNTLPYQCXCPKAC-UHFFFAOYSA-N
XLogP1.60
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate?
The IUPAC name of ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate (CID 100954074) is ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate is CCOC(=O)Cc1coc(CC(=O)OCC)c1CC(=O)OCC.
What is the InChIKey of ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate?
The InChIKey is YNTLPYQCXCPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-4-20-14(17)7-11-10-23-13(9-16(19)22-6-3)12(11)8-15(18)21-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate?
ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate has a molecular weight of 326.35 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate is sourced from PubChem (CID 100954074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).