(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one

C25H32O5 — CID 54715966

IUPAC(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/C(C)CCC/C(C)=C/C/C=C(\C)CCC(=O)c2ccoc2)OC1=O
InChIInChI=1S/C25H32O5/c1-17(7-5-9-18(2)11-12-22(26)21-13-14-29-16-21)8-6-10-19(3)15-23-24(27)20(4)25(28)30-23/h7,9,13-16,19,27H,5-6,8,10-12H2,1-4H3/b17-7+,18-9+,23-15-
InChIKeyUWSLJFNKQQLOEZ-HGELLZIUSA-N
MW412.53 g/mol
LogP6.60
Rot. Bonds11

About (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 54715966) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID54715966
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/C(C)CCC/C(C)=C/C/C=C(\C)CCC(=O)c2ccoc2)OC1=O
InChIInChI=1S/C25H32O5/c1-17(7-5-9-18(2)11-12-22(26)21-13-14-29-16-21)8-6-10-19(3)15-23-24(27)20(4)25(28)30-23/h7,9,13-16,19,27H,5-6,8,10-12H2,1-4H3/b17-7+,18-9+,23-15-
InChIKeyUWSLJFNKQQLOEZ-HGELLZIUSA-N
XLogP6.60
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one (CID 54715966) is (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C/C(C)CCC/C(C)=C/C/C=C(\C)CCC(=O)c2ccoc2)OC1=O.
What is the InChIKey of (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is UWSLJFNKQQLOEZ-HGELLZIUSA-N. The full InChI is InChI=1S/C25H32O5/c1-17(7-5-9-18(2)11-12-22(26)21-13-14-29-16-21)8-6-10-19(3)15-23-24(27)20(4)25(28)30-23/h7,9,13-16,19,27H,5-6,8,10-12H2,1-4H3/b17-7+,18-9+,23-15-.
What are the key properties of (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 412.53 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 54715966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).