(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one

C16H20O4 — CID 162990106

IUPAC(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESC/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/CC)C1=O
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+/t16-/m0/s1
InChIKeyZNVIQQYMJWBKCA-GZDDBBODSA-N
MW276.33 g/mol
LogP2.87
Rot. Bonds6

About (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one

(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (PubChem CID 162990106) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
PubChem CID162990106
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESC/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/CC)C1=O
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+/t16-/m0/s1
InChIKeyZNVIQQYMJWBKCA-GZDDBBODSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The IUPAC name of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (CID 162990106) is (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.
What is the SMILES notation for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The canonical SMILES for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is C/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/CC)C1=O.
What is the InChIKey of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The InChIKey is ZNVIQQYMJWBKCA-GZDDBBODSA-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+/t16-/m0/s1.
What are the key properties of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one has a molecular weight of 276.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is sourced from PubChem (CID 162990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).