(1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione

C52H78O3 — CID 140929149

About (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione

(1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione (PubChem CID 140929149) has the molecular formula C52H78O3 and a molecular weight of 751.19 g/mol. Its IUPAC name is (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione.

Molecular Properties

• Compound Name: (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione
• PubChem CID: 140929149
• Molecular Formula: C52H78O3
• Molecular Weight: 751.19 g/mol
• Exact Mass: 750.60
• IUPAC Name: (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione
• SMILES: CCCCC(=O)C(CCCCCC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C)CC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C52H78O3/c1-12-13-29-50(55)45(38-47(54)37-42(5)24-18-22-40(3)31-33-49-44(7)26-20-35-52(49,10)11)27-15-14-16-28-46(53)36-41(4)23-17-21-39(2)30-32-48-43(6)25-19-34-51(48,8)9/h17-18,21-24,30-33,36-37,43,45,48H,12-16,19-20,25-29,34-35,38H2,1-11H3/b23-17+,24-18+,32-30+,33-31+,39-21+,40-22+,41-36+,42-37+
• InChIKey: YLLKYVBYRVCKOJ-ZVFFNOQYSA-N
• XLogP: 14.84
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.19
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione?

The IUPAC name of (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione (CID 140929149) is (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione.

What is the SMILES notation for (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione?

The canonical SMILES for (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione is CCCCC(=O)C(CCCCCC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C)CC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione?

The InChIKey is YLLKYVBYRVCKOJ-ZVFFNOQYSA-N. The full InChI is InChI=1S/C52H78O3/c1-12-13-29-50(55)45(38-47(54)37-42(5)24-18-22-40(3)31-33-49-44(7)26-20-35-52(49,10)11)27-15-14-16-28-46(53)36-41(4)23-17-21-39(2)30-32-48-43(6)25-19-34-51(48,8)9/h17-18,21-24,30-33,36-37,43,45,48H,12-16,19-20,25-29,34-35,38H2,1-11H3/b23-17+,24-18+,32-30+,33-31+,39-21+,40-22+,41-36+,42-37+.

What are the key properties of (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione?

(1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione has a molecular weight of 751.19 g/mol, XLogP of 14.84, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,5E,7E,18E,20E,22E,24E)-3,7,19,23-tetramethyl-11-pentanoyl-1-(2,6,6-trimethylcyclohexen-1-yl)-25-(2,2,6-trimethylcyclohexyl)pentacosa-1,3,5,7,18,20,22,24-octaene-9,17-dione is sourced from PubChem (CID 140929149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).