3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one

C16H24O4 — CID 5375453

IUPAC3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one
SMILESC/C=C/C(=O)C1=C(OC)C(C)(CCCCCC)OC1=O
InChIInChI=1S/C16H24O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6,10H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyWTFYQIBESIMHHA-UXBLZVDNSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds8

About 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one

3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one (PubChem CID 5375453) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one
PubChem CID5375453
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one
SMILESC/C=C/C(=O)C1=C(OC)C(C)(CCCCCC)OC1=O
InChIInChI=1S/C16H24O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6,10H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyWTFYQIBESIMHHA-UXBLZVDNSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
CID 56590259
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
but-2-enoic acid;tetracosane
CID 159276528
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
5-hexyl-5-hydroxy-4-methoxyfuran-2-one
CID 11435840
(5R)-5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
CID 101253393
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one?
The IUPAC name of 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one (CID 5375453) is 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one.
What is the SMILES notation for 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one?
The canonical SMILES for 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one is C/C=C/C(=O)C1=C(OC)C(C)(CCCCCC)OC1=O.
What is the InChIKey of 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one?
The InChIKey is WTFYQIBESIMHHA-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-7-8-9-11-16(3)14(19-4)13(15(18)20-16)12(17)10-6-2/h6,10H,5,7-9,11H2,1-4H3/b10-6+.
What are the key properties of 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one?
3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one has a molecular weight of 280.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]-5-hexyl-4-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 5375453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).