3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one

C65H103NO — CID 176977155

About 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one

3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one (PubChem CID 176977155) has the molecular formula C65H103NO and a molecular weight of 914.54 g/mol. Its IUPAC name is 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one.

Molecular Properties

• Compound Name: 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one
• PubChem CID: 176977155
• Molecular Formula: C65H103NO
• Molecular Weight: 914.54 g/mol
• Exact Mass: 913.80
• IUPAC Name: 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one
• SMILES: C=CCC(CC(=C)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1
• InChI: InChI=1S/C65H103NO/c1-16-25-63(55(13)42-59-35-33-58(34-36-59)40-49(7)32-31-47(4)5)43-53(11)52(10)39-50(8)41-61(17-2)54(12)38-48(6)26-20-19-21-27-51(9)62(18-3)44-60-29-24-30-64(45-60)57(15)65(46-67)66-37-23-22-28-56(66)14/h16,19-21,26-27,39,48,52,55-56,58-64H,1,4,7,11-12,15,17-18,22-25,28-38,40-45H2,2-3,5-6,8-10,13-14H3/b21-19+,26-20+,50-39+,51-27+/t48?,52?,55?,56-,58?,59?,60?,61?,62?,63?,64?/m1/s1
• InChIKey: FMLUSBFGHLAVCG-MZAKSJPVSA-N
• XLogP: 19.27
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.54
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one?

The IUPAC name of 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one (CID 176977155) is 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one.

What is the SMILES notation for 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one?

The canonical SMILES for 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one is C=CCC(CC(=C)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1.

What is the InChIKey of 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one?

The InChIKey is FMLUSBFGHLAVCG-MZAKSJPVSA-N. The full InChI is InChI=1S/C65H103NO/c1-16-25-63(55(13)42-59-35-33-58(34-36-59)40-49(7)32-31-47(4)5)43-53(11)52(10)39-50(8)41-61(17-2)54(12)38-48(6)26-20-19-21-27-51(9)62(18-3)44-60-29-24-30-64(45-60)57(15)65(46-67)66-37-23-22-28-56(66)14/h16,19-21,26-27,39,48,52,55-56,58-64H,1,4,7,11-12,15,17-18,22-25,28-38,40-45H2,2-3,5-6,8-10,13-14H3/b21-19+,26-20+,50-39+,51-27+/t48?,52?,55?,56-,58?,59?,60?,61?,62?,63?,64?/m1/s1.

What are the key properties of 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one?

3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one has a molecular weight of 914.54 g/mol, XLogP of 19.27, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3E,5E,7E,14E)-2,12-diethyl-3,9,14,16-tetramethyl-11,17-dimethylidene-19-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]docosa-3,5,7,14,21-pentaenyl]cyclohexyl]-2-[(2R)-2-methylpiperidin-1-yl]buta-1,3-dien-1-one is sourced from PubChem (CID 176977155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).