2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine

C30H59NO — CID 87174255

IUPAC2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN)CCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32-29-30(28-31)26-24-22-20-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-
InChIKeyVSQCWDMJPHDLTH-HDXUUTQWSA-N
MW449.81 g/mol
LogP9.53
Rot. Bonds26

About 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine

2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine (PubChem CID 87174255) has the molecular formula C30H59NO and a molecular weight of 449.81 g/mol. Its IUPAC name is 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine.

Molecular Properties

Compound Name2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
PubChem CID87174255
Molecular FormulaC30H59NO
Molecular Weight449.81 g/mol
Exact Mass449.46
IUPAC Name2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN)CCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32-29-30(28-31)26-24-22-20-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-
InChIKeyVSQCWDMJPHDLTH-HDXUUTQWSA-N
XLogP9.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The IUPAC name of 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine (CID 87174255) is 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine.
What is the SMILES notation for 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The canonical SMILES for 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN)CCCCCCCCC.
What is the InChIKey of 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The InChIKey is VSQCWDMJPHDLTH-HDXUUTQWSA-N. The full InChI is InChI=1S/C30H59NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32-29-30(28-31)26-24-22-20-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-.
What are the key properties of 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine has a molecular weight of 449.81 g/mol, XLogP of 9.53, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine is sourced from PubChem (CID 87174255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).