3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one

C18H30O2 — CID 11778329

IUPAC3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one
SMILESCC/C=C/C(CC)CCCC1(CC)C=C(CC)C(=O)O1
InChIInChI=1S/C18H30O2/c1-5-9-11-15(6-2)12-10-13-18(8-4)14-16(7-3)17(19)20-18/h9,11,14-15H,5-8,10,12-13H2,1-4H3/b11-9+
InChIKeyZOVPLJJDPDLGND-PKNBQFBNSA-N
MW278.44 g/mol
LogP5.19
Rot. Bonds9

About 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one

3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one (PubChem CID 11778329) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one.

Molecular Properties

Compound Name3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one
PubChem CID11778329
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one
SMILESCC/C=C/C(CC)CCCC1(CC)C=C(CC)C(=O)O1
InChIInChI=1S/C18H30O2/c1-5-9-11-15(6-2)12-10-13-18(8-4)14-16(7-3)17(19)20-18/h9,11,14-15H,5-8,10,12-13H2,1-4H3/b11-9+
InChIKeyZOVPLJJDPDLGND-PKNBQFBNSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5366546
S-Methoprene
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10-Methyldodec-2-en-4-olide
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plakilactone C
CID 71451878
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CID 15523780
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, methyl ester, (E,E)-
CID 5366558
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
Plakortone G
CID 44576264
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403
ethyl (2E,4E)-11-ethoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21515756
butan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522033

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one?
The IUPAC name of 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one (CID 11778329) is 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one.
What is the SMILES notation for 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one?
The canonical SMILES for 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one is CC/C=C/C(CC)CCCC1(CC)C=C(CC)C(=O)O1.
What is the InChIKey of 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one?
The InChIKey is ZOVPLJJDPDLGND-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-9-11-15(6-2)12-10-13-18(8-4)14-16(7-3)17(19)20-18/h9,11,14-15H,5-8,10,12-13H2,1-4H3/b11-9+.
What are the key properties of 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one?
3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one has a molecular weight of 278.44 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-5-[(E)-4-ethyloct-5-enyl]furan-2-one is sourced from PubChem (CID 11778329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).