2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one

C18H28O2 — CID 102340399

IUPAC2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one
SMILESCC/C=C/C=C/C1=C(C)C(=O)C(CC)(CCCCC)O1
InChIInChI=1S/C18H28O2/c1-5-8-10-11-13-16-15(4)17(19)18(7-3,20-16)14-12-9-6-2/h8,10-11,13H,5-7,9,12,14H2,1-4H3/b10-8+,13-11+
InChIKeyVHXULTBUDHFQOP-HATNNVTISA-N
MW276.42 g/mol
LogP5.11
Rot. Bonds8

About 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one

2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one (PubChem CID 102340399) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one.

Molecular Properties

Compound Name2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one
PubChem CID102340399
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one
SMILESCC/C=C/C=C/C1=C(C)C(=O)C(CC)(CCCCC)O1
InChIInChI=1S/C18H28O2/c1-5-8-10-11-13-16-15(4)17(19)18(7-3,20-16)14-12-9-6-2/h8,10-11,13H,5-7,9,12,14H2,1-4H3/b10-8+,13-11+
InChIKeyVHXULTBUDHFQOP-HATNNVTISA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Jatrophon
CID 5281373
Jatrophone
CID 6325446
(inverted exclamation markA)-CBCQ
CID 146657629
(1R,3R,6E,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 14733218
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71739451
(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,13-diene-8,15-dione
CID 71740823
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71740942
(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
CID 71740946
3,7,11,11,14-Pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 97596
(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 281991
Scopranone Beta
CID 139591105
(1R,3R,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 134828043

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one?
The IUPAC name of 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one (CID 102340399) is 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one.
What is the SMILES notation for 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one?
The canonical SMILES for 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one is CC/C=C/C=C/C1=C(C)C(=O)C(CC)(CCCCC)O1.
What is the InChIKey of 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one?
The InChIKey is VHXULTBUDHFQOP-HATNNVTISA-N. The full InChI is InChI=1S/C18H28O2/c1-5-8-10-11-13-16-15(4)17(19)18(7-3,20-16)14-12-9-6-2/h8,10-11,13H,5-7,9,12,14H2,1-4H3/b10-8+,13-11+.
What are the key properties of 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one?
2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one has a molecular weight of 276.42 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-2-pentylfuran-3-one is sourced from PubChem (CID 102340399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).