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

C30H50N2O — CID 70471832

IUPAC1-[1-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C30H50N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h8-9,13,15,17,19,30H,10-12,14,16,18,20-24H2,1-7H3/b9-8?,26-15+,27-17+,28-19+
InChIKeyFYPPTFCCMJJBDQ-AFQMRBFCSA-N
MW454.74 g/mol
LogP7.28
Rot. Bonds14

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

1-[1-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 70471832) has the molecular formula C30H50N2O and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-[1-but-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-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID70471832
Molecular FormulaC30H50N2O
Molecular Weight454.74 g/mol
Exact Mass454.39
IUPAC Name1-[1-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O
InChIInChI=1S/C30H50N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h8-9,13,15,17,19,30H,10-12,14,16,18,20-24H2,1-7H3/b9-8?,26-15+,27-17+,28-19+
InChIKeyFYPPTFCCMJJBDQ-AFQMRBFCSA-N
XLogP7.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-but-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-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 70471832) is 1-[1-but-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-but-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-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CC=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1C(C)=O.
What is the InChIKey of 1-[1-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is FYPPTFCCMJJBDQ-AFQMRBFCSA-N. The full InChI is InChI=1S/C30H50N2O/c1-8-9-20-32-23-22-31(24-30(32)29(7)33)21-19-28(6)18-12-17-27(5)16-11-15-26(4)14-10-13-25(2)3/h8-9,13,15,17,19,30H,10-12,14,16,18,20-24H2,1-7H3/b9-8?,26-15+,27-17+,28-19+.
What are the key properties of 1-[1-but-2-enyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-but-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 454.74 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-but-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 70471832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).