3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine

C30H57N — CID 129083819

IUPAC3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine
SMILESCCCC/C=C/C=C/CCCCCCCCC1(CCCCCCCCCC)CN(C)C1
InChIInChI=1S/C30H57N/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-30(28-31(3)29-30)26-24-22-20-13-11-9-7-5-2/h10,12,14-15H,4-9,11,13,16-29H2,1-3H3/b12-10+,15-14+
InChIKeyNWANBQKURGGATO-CXQIITPCSA-N
MW431.79 g/mol
LogP9.87
Rot. Bonds22

About 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine

3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine (PubChem CID 129083819) has the molecular formula C30H57N and a molecular weight of 431.79 g/mol. Its IUPAC name is 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine.

Molecular Properties

Compound Name3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine
PubChem CID129083819
Molecular FormulaC30H57N
Molecular Weight431.79 g/mol
Exact Mass431.45
IUPAC Name3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine
SMILESCCCC/C=C/C=C/CCCCCCCCC1(CCCCCCCCCC)CN(C)C1
InChIInChI=1S/C30H57N/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-30(28-31(3)29-30)26-24-22-20-13-11-9-7-5-2/h10,12,14-15H,4-9,11,13,16-29H2,1-3H3/b12-10+,15-14+
InChIKeyNWANBQKURGGATO-CXQIITPCSA-N
XLogP9.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine?
The IUPAC name of 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine (CID 129083819) is 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine.
What is the SMILES notation for 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine?
The canonical SMILES for 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine is CCCC/C=C/C=C/CCCCCCCCC1(CCCCCCCCCC)CN(C)C1.
What is the InChIKey of 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine?
The InChIKey is NWANBQKURGGATO-CXQIITPCSA-N. The full InChI is InChI=1S/C30H57N/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-30(28-31(3)29-30)26-24-22-20-13-11-9-7-5-2/h10,12,14-15H,4-9,11,13,16-29H2,1-3H3/b12-10+,15-14+.
What are the key properties of 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine?
3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine has a molecular weight of 431.79 g/mol, XLogP of 9.87, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-3-[(9E,11E)-hexadeca-9,11-dienyl]-1-methylazetidine is sourced from PubChem (CID 129083819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).