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

C39H73NO — CID 142315405

IUPAC(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CN)(CO)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-38,40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKIBGJQJNLYYPPC-MAZCIEHSSA-N
MW572.02 g/mol
LogP12.33
Rot. Bonds32

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

(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (PubChem CID 142315405) has the molecular formula C39H73NO and a molecular weight of 572.02 g/mol. Its IUPAC name is (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.

Molecular Properties

Compound Name(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
PubChem CID142315405
Molecular FormulaC39H73NO
Molecular Weight572.02 g/mol
Exact Mass571.57
IUPAC Name(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CN)(CO)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-38,40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyKIBGJQJNLYYPPC-MAZCIEHSSA-N
XLogP12.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 512.33
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-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The IUPAC name of (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (CID 142315405) is (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.
What is the SMILES notation for (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The canonical SMILES for (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(CN)(CO)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The InChIKey is KIBGJQJNLYYPPC-MAZCIEHSSA-N. The full InChI is InChI=1S/C39H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41H,3-10,15-16,21-38,40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
(11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol has a molecular weight of 572.02 g/mol, XLogP of 12.33, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-2-(aminomethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is sourced from PubChem (CID 142315405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).