(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol

C40H75NO — CID 129069273

IUPAC(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)C(C)N
InChIInChI=1S/C40H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-42,39(3)41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39,42H,4-11,16-17,22-38,41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyMVVFPFICDOKRBD-QYCRHRGJSA-N
MW586.05 g/mol
LogP12.72
Rot. Bonds32

About (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol

(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (PubChem CID 129069273) has the molecular formula C40H75NO and a molecular weight of 586.05 g/mol. Its IUPAC name is (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.

Molecular Properties

Compound Name(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
PubChem CID129069273
Molecular FormulaC40H75NO
Molecular Weight586.05 g/mol
Exact Mass585.58
IUPAC Name(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)C(C)N
InChIInChI=1S/C40H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-42,39(3)41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39,42H,4-11,16-17,22-38,41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyMVVFPFICDOKRBD-QYCRHRGJSA-N
XLogP12.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 512.72
H-Bond Donors ≤ 52
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 (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol 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 (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The IUPAC name of (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (CID 129069273) is (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.
What is the SMILES notation for (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The canonical SMILES for (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCCCCCCC/C=C\C/C=C\CCCCC)C(C)N.
What is the InChIKey of (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The InChIKey is MVVFPFICDOKRBD-QYCRHRGJSA-N. The full InChI is InChI=1S/C40H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-42,39(3)41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39,42H,4-11,16-17,22-38,41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
(11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol has a molecular weight of 586.05 g/mol, XLogP of 12.72, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-2-(1-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is sourced from PubChem (CID 129069273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).