ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate

C13H18O4 — CID 59992589

IUPACethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate
SMILESC/C=C1\OC(=O)C(CCCC)=C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-4-7-8-9-11(13(15)16-6-3)10(5-2)17-12(9)14/h5H,4,6-8H2,1-3H3/b10-5-
InChIKeyBQMHEUACNNJBGX-YHYXMXQVSA-N
MW238.28 g/mol
LogP2.50
Rot. Bonds5

About ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate

ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate (PubChem CID 59992589) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate
PubChem CID59992589
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate
SMILESC/C=C1\OC(=O)C(CCCC)=C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-4-7-8-9-11(13(15)16-6-3)10(5-2)17-12(9)14/h5H,4,6-8H2,1-3H3/b10-5-
InChIKeyBQMHEUACNNJBGX-YHYXMXQVSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
Pyrenocine K
CID 76334677
Daldiniapyrone
CID 10912069
5-Butanoyl-4-methoxy-6-methylpyran-2-one
CID 71524172
Setosphapyrone D
CID 139590085
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione
CID 139587163
4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
CID 162864231
Xylaripyone E
CID 170989623
Xylaripyone F
CID 170989624
Xylaripyone G
CID 170989625
Xylaripyone C
CID 170989634
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate?
The IUPAC name of ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate (CID 59992589) is ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate is C/C=C1\OC(=O)C(CCCC)=C1C(=O)OCC.
What is the InChIKey of ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate?
The InChIKey is BQMHEUACNNJBGX-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-7-8-9-11(13(15)16-6-3)10(5-2)17-12(9)14/h5H,4,6-8H2,1-3H3/b10-5-.
What are the key properties of ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate?
ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-butyl-2-ethylidene-5-oxofuran-3-carboxylate is sourced from PubChem (CID 59992589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).