(E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone

C16H20O4 — CID 101316768

IUPAC4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESCC/C=C/C=C/C1(C(=O)C(=C(O1)OC)C(=O)/C=C/C)C
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(18)13(12(17)10-6-2)15(19-4)20-16/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+
InChIKeyZNVIQQYMJWBKCA-AIQQMXLGSA-N
MW276.33 g/mol
LogP3.30
Rot. Bonds6

About (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone

(E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone (PubChem CID 101316768) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.

Molecular Properties

Compound Name(E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone
PubChem CID101316768
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESCC/C=C/C=C/C1(C(=O)C(=C(O1)OC)C(=O)/C=C/C)C
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(18)13(12(17)10-6-2)15(19-4)20-16/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+
InChIKeyZNVIQQYMJWBKCA-AIQQMXLGSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity509

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone with MolForge

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Related Compounds

penicilliol A
CID 42629596
Huaspenone B
CID 101965284
(2S)-4-acetyl-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
CID 162877093
(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
CID 162947065
(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
CID 162990106
4-Acetyl-2-(5-hydroxyhex-1-enyl)-5-methoxy-2-methylfuran-3-one
CID 163012562
(2S)-4-acetyl-2-[(5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
CID 163012563
(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
CID 163186078
Aspertetronin A, (S)-(+)-
CID 162623539
Gregatin E
CID 6443035
Graminin A
CID 122706826
(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
CID 11368694

Frequently Asked Questions

What is the IUPAC name of (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone?
The IUPAC name of (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone (CID 101316768) is 4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.
What is the SMILES notation for (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone?
The canonical SMILES for (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone is CC/C=C/C=C/C1(C(=O)C(=C(O1)OC)C(=O)/C=C/C)C.
What is the InChIKey of (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone?
The InChIKey is ZNVIQQYMJWBKCA-AIQQMXLGSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(18)13(12(17)10-6-2)15(19-4)20-16/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+.
What are the key properties of (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone?
(E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone has a molecular weight of 276.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone is sourced from PubChem (CID 101316768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).