ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate

C18H28O5 — CID 59180471

IUPACethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate
SMILESC=CCOC1=C(C(=O)OCC)C(CCCCCCCC)OC1=O
InChIInChI=1S/C18H28O5/c1-4-7-8-9-10-11-12-14-15(17(19)21-6-3)16(18(20)23-14)22-13-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyHYQGPBMPEXFIIJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.68
Rot. Bonds12

About ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate

ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate (PubChem CID 59180471) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate
PubChem CID59180471
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate
SMILESC=CCOC1=C(C(=O)OCC)C(CCCCCCCC)OC1=O
InChIInChI=1S/C18H28O5/c1-4-7-8-9-10-11-12-14-15(17(19)21-6-3)16(18(20)23-14)22-13-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyHYQGPBMPEXFIIJ-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
4,5,6-Tri-O-acetyl hygrophorone B14
CID 11271282
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
Diacetyldihydroterrein
CID 11746725
[(9S,10E,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 13895752
[(9R,10Z,11aR)-9-acetyloxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 162998885
[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
CID 163050267
3-[(1S)-1-methoxydodec-11-enyl]-5-methylidenefuran-2-one
CID 162989275
2-(1-Methoxy-11-dodecenyl)-penta-2,4-dien-4-olide
CID 9994490
Methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate
CID 101195454
ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
CID 54684867
[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
CID 101049560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate?
The IUPAC name of ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate (CID 59180471) is ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate is C=CCOC1=C(C(=O)OCC)C(CCCCCCCC)OC1=O.
What is the InChIKey of ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate?
The InChIKey is HYQGPBMPEXFIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-7-8-9-10-11-12-14-15(17(19)21-6-3)16(18(20)23-14)22-13-5-2/h5,14H,2,4,6-13H2,1,3H3.
What are the key properties of ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate?
ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate is sourced from PubChem (CID 59180471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).