(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid

C27H39NO3 — CID 171118623

IUPAC(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
SMILESCCC(C)CNC(=O)/C=C/C=C\[C@H]1[C@H]2CCC[C@@H]2C=C[C@H]1/C=C/C=C/CCCC(=O)O
InChIInChI=1S/C27H39NO3/c1-3-21(2)20-28-26(29)16-10-9-14-24-22(18-19-23-13-11-15-25(23)24)12-7-5-4-6-8-17-27(30)31/h4-5,7,9-10,12,14,16,18-19,21-25H,3,6,8,11,13,15,17,20H2,1-2H3,(H,28,29)(H,30,31)/b5-4+,12-7+,14-9-,16-10+/t21?,22-,23-,24-,25+/m1/s1
InChIKeyWBGZKELJCWPLJG-LLNDUFDVSA-N
MW425.61 g/mol
LogP5.85
Rot. Bonds12

About (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid

(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid (PubChem CID 171118623) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid.

Molecular Properties

Compound Name(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
PubChem CID171118623
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
SMILESCCC(C)CNC(=O)/C=C/C=C\[C@H]1[C@H]2CCC[C@@H]2C=C[C@H]1/C=C/C=C/CCCC(=O)O
InChIInChI=1S/C27H39NO3/c1-3-21(2)20-28-26(29)16-10-9-14-24-22(18-19-23-13-11-15-25(23)24)12-7-5-4-6-8-17-27(30)31/h4-5,7,9-10,12,14,16,18-19,21-25H,3,6,8,11,13,15,17,20H2,1-2H3,(H,28,29)(H,30,31)/b5-4+,12-7+,14-9-,16-10+/t21?,22-,23-,24-,25+/m1/s1
InChIKeyWBGZKELJCWPLJG-LLNDUFDVSA-N
XLogP5.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid with MolForge

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Related Compounds

8-[4-[5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
CID 75224777
(2E,4E)-N-[(2R)-2-methylbutyl]deca-2,4-dienamide
CID 38347217
N-(2-methylbutyl)dodeca-2,4-dienamide
CID 162868762
N-(2-methylbutyl)dodec-2-enamide
CID 163098446
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
(2E,4E,10E)-N-(2-methylpropyl)hexadeca-2,4,10-trienamide
CID 91697623
(2E,4E)-8-hydroxy-N-(2-methylpropyl)octa-2,4-dienamide
CID 134860994
(2E,4E)-10-hydroxy-N-(2-methylpropyl)deca-2,4-dienamide
CID 88665228
N-(2-methylpropyl)-9-phenylnona-2,4-dienamide
CID 90802349
(2E)-N-(2-methylpropyl)tetradeca-2,4,6,8,10-pentaenamide
CID 149163052
(2E,4E,6Z,8Z)-N-(2-methylpropyl)dodeca-2,4,6,8-tetraenamide
CID 175711571
N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 87901236

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid?
The IUPAC name of (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid (CID 171118623) is (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid.
What is the SMILES notation for (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid?
The canonical SMILES for (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid is CCC(C)CNC(=O)/C=C/C=C\[C@H]1[C@H]2CCC[C@@H]2C=C[C@H]1/C=C/C=C/CCCC(=O)O.
What is the InChIKey of (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid?
The InChIKey is WBGZKELJCWPLJG-LLNDUFDVSA-N. The full InChI is InChI=1S/C27H39NO3/c1-3-21(2)20-28-26(29)16-10-9-14-24-22(18-19-23-13-11-15-25(23)24)12-7-5-4-6-8-17-27(30)31/h4-5,7,9-10,12,14,16,18-19,21-25H,3,6,8,11,13,15,17,20H2,1-2H3,(H,28,29)(H,30,31)/b5-4+,12-7+,14-9-,16-10+/t21?,22-,23-,24-,25+/m1/s1.
What are the key properties of (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid?
(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid has a molecular weight of 425.61 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid is sourced from PubChem (CID 171118623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).