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

C40H75NO — CID 129069274

IUPAC(11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCN)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39-42,37-38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-39,41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyNKDRNUMYANKICE-MAZCIEHSSA-N
MW586.05 g/mol
LogP12.72
Rot. Bonds33

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

(11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (PubChem CID 129069274) has the molecular formula C40H75NO and a molecular weight of 586.05 g/mol. Its IUPAC name is (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.

Molecular Properties

Compound Name(11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
PubChem CID129069274
Molecular FormulaC40H75NO
Molecular Weight586.05 g/mol
Exact Mass585.58
IUPAC Name(11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCN)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39-42,37-38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-39,41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyNKDRNUMYANKICE-MAZCIEHSSA-N
XLogP12.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
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'}

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Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The IUPAC name of (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol (CID 129069274) is (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol.
What is the SMILES notation for (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The canonical SMILES for (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(CO)(CCN)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
The InChIKey is NKDRNUMYANKICE-MAZCIEHSSA-N. The full InChI is InChI=1S/C40H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39-42,37-38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42H,3-10,15-16,21-39,41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol?
(11Z,14Z)-2-(2-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, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-2-(2-aminoethyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-ol is sourced from PubChem (CID 129069274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).