1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

C42H77NO2 — CID 53339481

IUPAC1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)CC1
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-44-42(36-38-43(3)39-37-42)45-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyKURBRAZBXURPCJ-QYCRHRGJSA-N
MW628.08 g/mol
LogP13.07
Rot. Bonds32

About 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine

1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (PubChem CID 53339481) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.

Molecular Properties

Compound Name1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
PubChem CID53339481
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)CC1
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-44-42(36-38-43(3)39-37-42)45-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyKURBRAZBXURPCJ-QYCRHRGJSA-N
XLogP13.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The IUPAC name of 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine (CID 53339481) is 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine.
What is the SMILES notation for 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The canonical SMILES for 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is CCCCC/C=C\C/C=C\CCCCCCCCOC1(OCCCCCCCC/C=C\C/C=C\CCCCC)CCN(C)CC1.
What is the InChIKey of 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
The InChIKey is KURBRAZBXURPCJ-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-44-42(36-38-43(3)39-37-42)45-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine?
1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine has a molecular weight of 628.08 g/mol, XLogP of 13.07, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine is sourced from PubChem (CID 53339481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).