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

C29H48N2O — CID 70472508

IUPAC1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESC=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(C)=O)C1
InChIInChI=1S/C29H48N2O/c1-8-19-30-21-22-31(29(23-30)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h8,12,14,16,18,29H,1,9-11,13,15,17,19-23H2,2-7H3/b25-14+,26-16+,27-18+
InChIKeyDJJGREMNIFKSBO-CQYMONOFSA-N
MW440.72 g/mol
LogP6.89
Rot. Bonds14

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

1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 70472508) has the molecular formula C29H48N2O and a molecular weight of 440.72 g/mol. Its IUPAC name is 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID70472508
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
IUPAC Name1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESC=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(C)=O)C1
InChIInChI=1S/C29H48N2O/c1-8-19-30-21-22-31(29(23-30)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h8,12,14,16,18,29H,1,9-11,13,15,17,19-23H2,2-7H3/b25-14+,26-16+,27-18+
InChIKeyDJJGREMNIFKSBO-CQYMONOFSA-N
XLogP6.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 56.89
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-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 70472508) is 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is C=CCN1CCN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(C)=O)C1.
What is the InChIKey of 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is DJJGREMNIFKSBO-CQYMONOFSA-N. The full InChI is InChI=1S/C29H48N2O/c1-8-19-30-21-22-31(29(23-30)28(7)32)20-18-27(6)17-11-16-26(5)15-10-14-25(4)13-9-12-24(2)3/h8,12,14,16,18,29H,1,9-11,13,15,17,19-23H2,2-7H3/b25-14+,26-16+,27-18+.
What are the key properties of 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 440.72 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-prop-2-enyl-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 70472508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).