(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

C26H44N2O — CID 21297936

IUPAC(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
SMILESCCN1CCN(C(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C26H44N2O/c1-7-27-17-19-28(20-18-27)26(29)21-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,21H,7-10,12,14,16-20H2,1-6H3/b23-13+,24-15+,25-21+
InChIKeyPMVYREGWWWSXRG-XKZSECCGSA-N
MW400.65 g/mol
LogP6.30
Rot. Bonds11

About (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (PubChem CID 21297936) has the molecular formula C26H44N2O and a molecular weight of 400.65 g/mol. Its IUPAC name is (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.

Molecular Properties

Compound Name(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
PubChem CID21297936
Molecular FormulaC26H44N2O
Molecular Weight400.65 g/mol
Exact Mass400.35
IUPAC Name(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
SMILESCCN1CCN(C(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C26H44N2O/c1-7-27-17-19-28(20-18-27)26(29)21-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,21H,7-10,12,14,16-20H2,1-6H3/b23-13+,24-15+,25-21+
InChIKeyPMVYREGWWWSXRG-XKZSECCGSA-N
XLogP6.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The IUPAC name of (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (CID 21297936) is (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.
What is the SMILES notation for (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The canonical SMILES for (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is CCN1CCN(C(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The InChIKey is PMVYREGWWWSXRG-XKZSECCGSA-N. The full InChI is InChI=1S/C26H44N2O/c1-7-27-17-19-28(20-18-27)26(29)21-25(6)16-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15,21H,7-10,12,14,16-20H2,1-6H3/b23-13+,24-15+,25-21+.
What are the key properties of (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
(2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one has a molecular weight of 400.65 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-1-(4-ethylpiperazin-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is sourced from PubChem (CID 21297936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).