[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate

C58H84O3 — CID 162907499

IUPAC[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-56(60)61-58(10,11)55(59)46-44-52(6)40-31-38-50(4)37-29-35-48(2)33-27-28-34-49(3)36-30-39-51(5)43-45-54-53(7)41-32-47-57(54,8)9/h16-17,19-20,27-31,33-40,43-46H,12-15,18,21-26,32,41-42,47H2,1-11H3
InChIKeyFIAJLFFCWGLUBZ-UHFFFAOYSA-N
MW829.31 g/mol
LogP17.29
Rot. Bonds28

About [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate

[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate (PubChem CID 162907499) has the molecular formula C58H84O3 and a molecular weight of 829.31 g/mol. Its IUPAC name is [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate
PubChem CID162907499
Molecular FormulaC58H84O3
Molecular Weight829.31 g/mol
Exact Mass828.64
IUPAC Name[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-56(60)61-58(10,11)55(59)46-44-52(6)40-31-38-50(4)37-29-35-48(2)33-27-28-34-49(3)36-30-39-51(5)43-45-54-53(7)41-32-47-57(54,8)9/h16-17,19-20,27-31,33-40,43-46H,12-15,18,21-26,32,41-42,47H2,1-11H3
InChIKeyFIAJLFFCWGLUBZ-UHFFFAOYSA-N
XLogP17.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.31
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate with MolForge

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Related Compounds

(1R,5S,8R)-1,3,5-trimethyl-2,8-bis[(3E,5E)-2-oxohepta-3,5-dienyl]-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
CID 11795046
((1S)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4S)-4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 73425437
Dihydrotrichodermolide
CID 139585252
[(1R)-3-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-heptanoyloxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethyl-5-oxocyclopent-3-en-1-yl] heptanoate
CID 163061006
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hexadecanoate
CID 171119340
Astacein
CID 20055189
Ethyl (4-ethoxalyl-4-vinyl-1-cyclohexenyl)oxo-acetate
CID 12129274
(1-Dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 14682045
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
beta-Damascone acetate
CID 129853518
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
CID 139063907

Frequently Asked Questions

What is the IUPAC name of [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate?
The IUPAC name of [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate (CID 162907499) is [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate?
The canonical SMILES for [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate?
The InChIKey is FIAJLFFCWGLUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42-56(60)61-58(10,11)55(59)46-44-52(6)40-31-38-50(4)37-29-35-48(2)33-27-28-34-49(3)36-30-39-51(5)43-45-54-53(7)41-32-47-57(54,8)9/h16-17,19-20,27-31,33-40,43-46H,12-15,18,21-26,32,41-42,47H2,1-11H3.
What are the key properties of [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate?
[2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate has a molecular weight of 829.31 g/mol, XLogP of 17.29, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,10,14,19,23-hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 162907499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).