1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

C30H52N2O — CID 70473688

IUPAC1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H52N2O/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(33)31-21-23-32(24-22-31)30(6,7)8/h13,15,17,19H,9-12,14,16,18,20-24H2,1-8H3
InChIKeySMCNUBUECRHDBN-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.86
Rot. Bonds12

About 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one

1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (PubChem CID 70473688) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
PubChem CID70473688
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H52N2O/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(33)31-21-23-32(24-22-31)30(6,7)8/h13,15,17,19H,9-12,14,16,18,20-24H2,1-8H3
InChIKeySMCNUBUECRHDBN-UHFFFAOYSA-N
XLogP7.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one (CID 70473688) is 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
The InChIKey is SMCNUBUECRHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(33)31-21-23-32(24-22-31)30(6,7)8/h13,15,17,19H,9-12,14,16,18,20-24H2,1-8H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one?
1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one has a molecular weight of 456.76 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 70473688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).