1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

C31H52N2O — CID 18598244

IUPAC1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CC=C(C)C
InChIInChI=1S/C31H52N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,18-19,31H,9-11,13,15,17,20-24H2,1-8H3/b27-14+,28-16+,29-19+
InChIKeyHCBDOZLLNKGCLK-CSHJPGMYSA-N
MW468.77 g/mol
LogP7.67
Rot. Bonds14

About 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598244) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598244
Molecular FormulaC31H52N2O
Molecular Weight468.77 g/mol
Exact Mass468.41
IUPAC Name1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CC=C(C)C
InChIInChI=1S/C31H52N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,18-19,31H,9-11,13,15,17,20-24H2,1-8H3/b27-14+,28-16+,29-19+
InChIKeyHCBDOZLLNKGCLK-CSHJPGMYSA-N
XLogP7.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[(2E,3Z,5E)-2-ethylidene-6-fluorohepta-3,5-dienyl]-1-propylpiperazin-2-yl]ethanone
CID 176667094
1-[2,6-dimethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598231
1-[2-ethyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598232
1-[2-methyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598233
1-[1-(3-bromopropyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598234
1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598235
1-[1-prop-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598236
1-[1-ethyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598238
1-[1-propan-2-yl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598239
1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598240
1-[1-butyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598241
1-[1-pentyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
CID 18598242

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598244) is 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1CC=C(C)C.
What is the InChIKey of 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is HCBDOZLLNKGCLK-CSHJPGMYSA-N. The full InChI is InChI=1S/C31H52N2O/c1-25(2)12-9-13-27(5)14-10-15-28(6)16-11-17-29(7)19-20-32-22-23-33(21-18-26(3)4)31(24-32)30(8)34/h12,14,16,18-19,31H,9-11,13,15,17,20-24H2,1-8H3/b27-14+,28-16+,29-19+.
What are the key properties of 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 468.77 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).