3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one

C16H20O4 — CID 71436073

IUPAC3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one
SMILESCC=CC(=O)C1=C(OC)C(C)(C=CC=CCC)OC1=O
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6-11H,5H2,1-4H3
InChIKeySHTGKEYRCNUQHB-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.87
Rot. Bonds6

About 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one

3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one (PubChem CID 71436073) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one
PubChem CID71436073
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one
SMILESCC=CC(=O)C1=C(OC)C(C)(C=CC=CCC)OC1=O
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6-11H,5H2,1-4H3
InChIKeySHTGKEYRCNUQHB-UHFFFAOYSA-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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Related Compounds

methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
3-Acetyl-8-methoxy-2H-cyclohepta[b]furan-2-one
CID 14972959
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
CID 102228051
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
2,3-Diethyl-7-carbomethoxy-2,4,6-heptatrieno-4-lactone
CID 129668238
4-methoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011367
4-ethoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011369
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
CID 135011993
3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one
CID 135038792

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one?
The IUPAC name of 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one (CID 71436073) is 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one.
What is the SMILES notation for 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one?
The canonical SMILES for 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one is CC=CC(=O)C1=C(OC)C(C)(C=CC=CCC)OC1=O.
What is the InChIKey of 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one?
The InChIKey is SHTGKEYRCNUQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6-11H,5H2,1-4H3.
What are the key properties of 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one?
3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-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 3-but-2-enoyl-5-hexa-1,3-dienyl-4-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 71436073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).