1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine

C31H60N2O — CID 90222130

IUPAC1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(C)(CCCC)OCC(C)CN1CCNCC1
InChIInChI=1S/C31H60N2O/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31(4,22-8-6-2)34-29-30(3)28-33-26-24-32-25-27-33/h11-12,14-15,30,32H,5-10,13,16-29H2,1-4H3/b12-11-,15-14-
InChIKeyIAXPIPGFOITNEJ-HDXUUTQWSA-N
MW476.83 g/mol
LogP8.31
Rot. Bonds22

About 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine

1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine (PubChem CID 90222130) has the molecular formula C31H60N2O and a molecular weight of 476.83 g/mol. Its IUPAC name is 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine.

Molecular Properties

Compound Name1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine
PubChem CID90222130
Molecular FormulaC31H60N2O
Molecular Weight476.83 g/mol
Exact Mass476.47
IUPAC Name1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(C)(CCCC)OCC(C)CN1CCNCC1
InChIInChI=1S/C31H60N2O/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31(4,22-8-6-2)34-29-30(3)28-33-26-24-32-25-27-33/h11-12,14-15,30,32H,5-10,13,16-29H2,1-4H3/b12-11-,15-14-
InChIKeyIAXPIPGFOITNEJ-HDXUUTQWSA-N
XLogP8.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine?
The IUPAC name of 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine (CID 90222130) is 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine.
What is the SMILES notation for 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine?
The canonical SMILES for 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine is CCCCC/C=C\C/C=C\CCCCCCCC(C)(CCCC)OCC(C)CN1CCNCC1.
What is the InChIKey of 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine?
The InChIKey is IAXPIPGFOITNEJ-HDXUUTQWSA-N. The full InChI is InChI=1S/C31H60N2O/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31(4,22-8-6-2)34-29-30(3)28-33-26-24-32-25-27-33/h11-12,14-15,30,32H,5-10,13,16-29H2,1-4H3/b12-11-,15-14-.
What are the key properties of 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine?
1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine has a molecular weight of 476.83 g/mol, XLogP of 8.31, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine is sourced from PubChem (CID 90222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).