bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one

C49H90N2O5 — CID 91668105

IUPACbis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one
SMILESC1CNCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C[C@H]1CC(=O)CC(C)(C)C1
InChIInChI=1S/2C18H32O2.C9H16O.C4H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-4-8(10)6-9(2,3)5-7;1-2-6-4-3-5-1/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,4-6H2,1-3H3;5-6H,1-4H2/b2*7-6-,10-9-;;/t;;7-;/m..0./s1
InChIKeyPGGXTLDIAWACGY-GPOQLCFYSA-N
MW787.27 g/mol
LogP13.35
Rot. Bonds28

About bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one

bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one (PubChem CID 91668105) has the molecular formula C49H90N2O5 and a molecular weight of 787.27 g/mol. Its IUPAC name is bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Namebis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one
PubChem CID91668105
Molecular FormulaC49H90N2O5
Molecular Weight787.27 g/mol
Exact Mass786.68
IUPAC Namebis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one
SMILESC1CNCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C[C@H]1CC(=O)CC(C)(C)C1
InChIInChI=1S/2C18H32O2.C9H16O.C4H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-4-8(10)6-9(2,3)5-7;1-2-6-4-3-5-1/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,4-6H2,1-3H3;5-6H,1-4H2/b2*7-6-,10-9-;;/t;;7-;/m..0./s1
InChIKeyPGGXTLDIAWACGY-GPOQLCFYSA-N
XLogP13.35
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.27
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one (CID 91668105) is bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one is C1CNCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C[C@H]1CC(=O)CC(C)(C)C1.
What is the InChIKey of bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is PGGXTLDIAWACGY-GPOQLCFYSA-N. The full InChI is InChI=1S/2C18H32O2.C9H16O.C4H10N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-4-8(10)6-9(2,3)5-7;1-2-6-4-3-5-1/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,4-6H2,1-3H3;5-6H,1-4H2/b2*7-6-,10-9-;;/t;;7-;/m..0./s1.
What are the key properties of bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one?
bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 787.27 g/mol, XLogP of 13.35, 28 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((9Z,12Z)-octadeca-9,12-dienoic acid);piperazine;(5R)-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 91668105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).