3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine

C38H69N — CID 129083785

IUPAC3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine
SMILESCCCCC/C=C\C/C=C/CCCCCCCC1(CCCCCCCC/C=C\C=C\CCCCC)CN(C)C1
InChIInChI=1S/C38H69N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(36-39(3)37-38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-16,18-19,21H,4-11,17,20,22-37H2,1-3H3/b14-12+,15-13-,18-16-,21-19+
InChIKeyPLIWCFTXUPUUCK-SWBXLXEOSA-N
MW539.98 g/mol
LogP12.55
Rot. Bonds28

About 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine

3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine (PubChem CID 129083785) has the molecular formula C38H69N and a molecular weight of 539.98 g/mol. Its IUPAC name is 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine.

Molecular Properties

Compound Name3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine
PubChem CID129083785
Molecular FormulaC38H69N
Molecular Weight539.98 g/mol
Exact Mass539.54
IUPAC Name3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine
SMILESCCCCC/C=C\C/C=C/CCCCCCCC1(CCCCCCCC/C=C\C=C\CCCCC)CN(C)C1
InChIInChI=1S/C38H69N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(36-39(3)37-38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-16,18-19,21H,4-11,17,20,22-37H2,1-3H3/b14-12+,15-13-,18-16-,21-19+
InChIKeyPLIWCFTXUPUUCK-SWBXLXEOSA-N
XLogP12.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine?
The IUPAC name of 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine (CID 129083785) is 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine.
What is the SMILES notation for 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine?
The canonical SMILES for 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine is CCCCC/C=C\C/C=C/CCCCCCCC1(CCCCCCCC/C=C\C=C\CCCCC)CN(C)C1.
What is the InChIKey of 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine?
The InChIKey is PLIWCFTXUPUUCK-SWBXLXEOSA-N. The full InChI is InChI=1S/C38H69N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(36-39(3)37-38)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-16,18-19,21H,4-11,17,20,22-37H2,1-3H3/b14-12+,15-13-,18-16-,21-19+.
What are the key properties of 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine?
3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine has a molecular weight of 539.98 g/mol, XLogP of 12.55, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8E,11Z)-heptadeca-8,11-dienyl]-3-[(9Z,11E)-heptadeca-9,11-dienyl]-1-methylazetidine is sourced from PubChem (CID 129083785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).