[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate

C49H76O5 — CID 162820807

IUPAC[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC1=C(C)C(=O)OC1=CC(C)CCCC(C)=CCCC(C)=CCCc1ccoc1
InChIInChI=1S/C49H76O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-47(50)54-48-44(5)49(51)53-46(48)39-43(4)34-28-32-41(2)30-27-31-42(3)33-29-35-45-37-38-52-40-45/h19-20,23-24,30,33,37-40,43H,6-18,21-22,25-29,31-32,34-36H2,1-5H3
InChIKeySHMRYYGBZLMXQO-UHFFFAOYSA-N
MW745.14 g/mol
LogP15.10
Rot. Bonds32

About [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate

[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate (PubChem CID 162820807) has the molecular formula C49H76O5 and a molecular weight of 745.14 g/mol. Its IUPAC name is [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate.

Molecular Properties

Compound Name[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate
PubChem CID162820807
Molecular FormulaC49H76O5
Molecular Weight745.14 g/mol
Exact Mass744.57
IUPAC Name[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate
SMILESCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC1=C(C)C(=O)OC1=CC(C)CCCC(C)=CCCC(C)=CCCc1ccoc1
InChIInChI=1S/C49H76O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-47(50)54-48-44(5)49(51)53-46(48)39-43(4)34-28-32-41(2)30-27-31-42(3)33-29-35-45-37-38-52-40-45/h19-20,23-24,30,33,37-40,43H,6-18,21-22,25-29,31-32,34-36H2,1-5H3
InChIKeySHMRYYGBZLMXQO-UHFFFAOYSA-N
XLogP15.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.14
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate
CID 102470542
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
CID 102075941
(5Z)-5-[(2R,5Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54726686
[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
CID 163169834
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
CID 163031801
(5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54689793
(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
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 163190362
3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
CID 163110556

Frequently Asked Questions

What is the IUPAC name of [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate?
The IUPAC name of [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate (CID 162820807) is [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate.
What is the SMILES notation for [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate?
The canonical SMILES for [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate is CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC1=C(C)C(=O)OC1=CC(C)CCCC(C)=CCCC(C)=CCCc1ccoc1.
What is the InChIKey of [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate?
The InChIKey is SHMRYYGBZLMXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-47(50)54-48-44(5)49(51)53-46(48)39-43(4)34-28-32-41(2)30-27-31-42(3)33-29-35-45-37-38-52-40-45/h19-20,23-24,30,33,37-40,43H,6-18,21-22,25-29,31-32,34-36H2,1-5H3.
What are the key properties of [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate?
[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate has a molecular weight of 745.14 g/mol, XLogP of 15.10, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate is sourced from PubChem (CID 162820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).