ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate

C16H24O5 — CID 10891776

IUPACethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate
SMILESCCOC(=O)CCCC1=C(C(=O)OCC)CC(=C(C)C)O1
InChIInChI=1S/C16H24O5/c1-5-19-15(17)9-7-8-13-12(16(18)20-6-2)10-14(21-13)11(3)4/h5-10H2,1-4H3
InChIKeyZYBCJJMKFBFAGM-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.25
Rot. Bonds7

About ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate

ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate (PubChem CID 10891776) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate
PubChem CID10891776
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate
SMILESCCOC(=O)CCCC1=C(C(=O)OCC)CC(=C(C)C)O1
InChIInChI=1S/C16H24O5/c1-5-19-15(17)9-7-8-13-12(16(18)20-6-2)10-14(21-13)11(3)4/h5-10H2,1-4H3
InChIKeyZYBCJJMKFBFAGM-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate?
The IUPAC name of ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate (CID 10891776) is ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate?
The canonical SMILES for ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate is CCOC(=O)CCCC1=C(C(=O)OCC)CC(=C(C)C)O1.
What is the InChIKey of ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate?
The InChIKey is ZYBCJJMKFBFAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-19-15(17)9-7-8-13-12(16(18)20-6-2)10-14(21-13)11(3)4/h5-10H2,1-4H3.
What are the key properties of ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate?
ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethoxy-4-oxobutyl)-2-propan-2-ylidene-3H-furan-4-carboxylate is sourced from PubChem (CID 10891776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).