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

C29H57NO — CID 56948153

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCC
InChIInChI=1S/C29H57NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29H,3-10,13,16-28,30H2,1-2H3/b12-11-,15-14-/t29-/m0/s1
InChIKeyUFMXQOMKWYIQDK-UVPYFLNTSA-N
MW435.78 g/mol
LogP9.28
Rot. Bonds25

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

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine (PubChem CID 56948153) has the molecular formula C29H57NO and a molecular weight of 435.78 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
PubChem CID56948153
Molecular FormulaC29H57NO
Molecular Weight435.78 g/mol
Exact Mass435.44
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCC
InChIInChI=1S/C29H57NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29H,3-10,13,16-28,30H2,1-2H3/b12-11-,15-14-/t29-/m0/s1
InChIKeyUFMXQOMKWYIQDK-UVPYFLNTSA-N
XLogP9.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 59.28
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 (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-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 (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine (CID 56948153) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCC.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
The InChIKey is UFMXQOMKWYIQDK-UVPYFLNTSA-N. The full InChI is InChI=1S/C29H57NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31-28-29(30)26-24-22-20-10-8-6-4-2/h11-12,14-15,29H,3-10,13,16-28,30H2,1-2H3/b12-11-,15-14-/t29-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine has a molecular weight of 435.78 g/mol, XLogP of 9.28, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine is sourced from PubChem (CID 56948153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).