butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane

C56H95NO — CID 156727364

IUPACbutane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane
SMILESC=C(C/C=C(\C)C(C)CC(=C)C(C)CC/C=C/C=C/C=C(\C)CC)CCCCC1CCCC(C)C1.CC(=O)C=C=CC1CCCCN1C1CCCCC1C.CCCC
InChIInChI=1S/C35H58.C17H27NO.C4H10/c1-9-28(2)18-13-11-10-12-14-21-31(5)33(7)27-34(8)32(6)25-24-29(3)19-15-16-22-35-23-17-20-30(4)26-35;1-14-8-3-4-12-17(14)18-13-6-5-10-16(18)11-7-9-15(2)19;1-3-4-2/h10-13,18,25,30-31,34-35H,3,7,9,14-17,19-24,26-27H2,1-2,4-6,8H3;9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3;3-4H2,1-2H3/b12-10+,13-11+,28-18+,32-25+;;
InChIKeyISEWBLRJQVTZTK-IFVLRPBPSA-N
MW798.38 g/mol
LogP17.26
Rot. Bonds21

About butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane

butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane (PubChem CID 156727364) has the molecular formula C56H95NO and a molecular weight of 798.38 g/mol. Its IUPAC name is butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane.

Molecular Properties

Compound Namebutane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane
PubChem CID156727364
Molecular FormulaC56H95NO
Molecular Weight798.38 g/mol
Exact Mass797.74
IUPAC Namebutane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane
SMILESC=C(C/C=C(\C)C(C)CC(=C)C(C)CC/C=C/C=C/C=C(\C)CC)CCCCC1CCCC(C)C1.CC(=O)C=C=CC1CCCCN1C1CCCCC1C.CCCC
InChIInChI=1S/C35H58.C17H27NO.C4H10/c1-9-28(2)18-13-11-10-12-14-21-31(5)33(7)27-34(8)32(6)25-24-29(3)19-15-16-22-35-23-17-20-30(4)26-35;1-14-8-3-4-12-17(14)18-13-6-5-10-16(18)11-7-9-15(2)19;1-3-4-2/h10-13,18,25,30-31,34-35H,3,7,9,14-17,19-24,26-27H2,1-2,4-6,8H3;9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3;3-4H2,1-2H3/b12-10+,13-11+,28-18+,32-25+;;
InChIKeyISEWBLRJQVTZTK-IFVLRPBPSA-N
XLogP17.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.38
LogP ≤ 517.26
H-Bond Donors ≤ 50
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 butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane with MolForge

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Related Compounds

2-[(4R,7R,8E,15S,16E,18E,20E)-4-[2-(3-ethylcyclohexyl)ethyl]-7,9,10,13,15,21-hexamethyl-6,12-dimethylidenetricosa-1,8,16,18,20-pentaen-2-yl]-1-(2-methylcyclohexyl)piperidine
CID 170264453
ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977148
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;ethane
CID 176977154
(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977149
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

Frequently Asked Questions

What is the IUPAC name of butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane?
The IUPAC name of butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane (CID 156727364) is butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane.
What is the SMILES notation for butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane?
The canonical SMILES for butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane is C=C(C/C=C(\C)C(C)CC(=C)C(C)CC/C=C/C=C/C=C(\C)CC)CCCCC1CCCC(C)C1.CC(=O)C=C=CC1CCCCN1C1CCCCC1C.CCCC.
What is the InChIKey of butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane?
The InChIKey is ISEWBLRJQVTZTK-IFVLRPBPSA-N. The full InChI is InChI=1S/C35H58.C17H27NO.C4H10/c1-9-28(2)18-13-11-10-12-14-21-31(5)33(7)27-34(8)32(6)25-24-29(3)19-15-16-22-35-23-17-20-30(4)26-35;1-14-8-3-4-12-17(14)18-13-6-5-10-16(18)11-7-9-15(2)19;1-3-4-2/h10-13,18,25,30-31,34-35H,3,7,9,14-17,19-24,26-27H2,1-2,4-6,8H3;9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3;3-4H2,1-2H3/b12-10+,13-11+,28-18+,32-25+;;.
What are the key properties of butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane?
butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane has a molecular weight of 798.38 g/mol, XLogP of 17.26, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-[1-(2-methylcyclohexyl)piperidin-2-yl]penta-3,4-dien-2-one;1-methyl-3-[(7E,15E,17E,19E)-8,9,12,20-tetramethyl-5,11-dimethylidenedocosa-7,15,17,19-tetraenyl]cyclohexane is sourced from PubChem (CID 156727364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).