3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one

C15H16O4 — CID 102228051

IUPAC3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1O
InChIInChI=1S/C15H16O4/c1-5-9(2)8-10(3)6-7-12(16)13-14(17)11(4)19-15(13)18/h5-8,17H,4H2,1-3H3/b7-6+,9-5+,10-8+
InChIKeyLOKYETKJQOZRCF-DOKFIKMOSA-N
MW260.29 g/mol
LogP2.91
Rot. Bonds4

About 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one

3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one (PubChem CID 102228051) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
PubChem CID102228051
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1O
InChIInChI=1S/C15H16O4/c1-5-9(2)8-10(3)6-7-12(16)13-14(17)11(4)19-15(13)18/h5-8,17H,4H2,1-3H3/b7-6+,9-5+,10-8+
InChIKeyLOKYETKJQOZRCF-DOKFIKMOSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one with MolForge

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Related Compounds

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54678494
Italicinic acid
CID 54679381
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxo-2-butenyl)-
CID 135570617
(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid
CID 163035135
3-[(4-Hydroxy-6-methyl-2-oxopyran-3-yl)methylene]-6-methylpyran-2,4-dione
CID 54703380
methyl (2E)-2-(4-hydroxy-5-oxofuran-2-ylidene)-3-oxobutanoate
CID 101066226
(E)-Methyl 4-(4-hydroxy-5-oxofuran-2(5H)-ylidene)-3-oxobutanoate
CID 45093277
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one (CID 102228051) is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1O.
What is the InChIKey of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one?
The InChIKey is LOKYETKJQOZRCF-DOKFIKMOSA-N. The full InChI is InChI=1S/C15H16O4/c1-5-9(2)8-10(3)6-7-12(16)13-14(17)11(4)19-15(13)18/h5-8,17H,4H2,1-3H3/b7-6+,9-5+,10-8+.
What are the key properties of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one?
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one is sourced from PubChem (CID 102228051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).