(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid

C38H73NO2 — CID 170162211

IUPAC(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC(CCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-39-36-34-37(38(40)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37,39H,3-16,20,22-36H2,1-2H3,(H,40,41)/b19-17-,21-18-
InChIKeyADJCWUZTIRFNSL-HWSICPKZSA-N
MW576.01 g/mol
LogP12.35
Rot. Bonds34

About (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid

(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid (PubChem CID 170162211) has the molecular formula C38H73NO2 and a molecular weight of 576.01 g/mol. Its IUPAC name is (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid
PubChem CID170162211
Molecular FormulaC38H73NO2
Molecular Weight576.01 g/mol
Exact Mass575.56
IUPAC Name(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCC(CCCCCC/C=C\CCCCCCCC)C(=O)O
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-39-36-34-37(38(40)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37,39H,3-16,20,22-36H2,1-2H3,(H,40,41)/b19-17-,21-18-
InChIKeyADJCWUZTIRFNSL-HWSICPKZSA-N
XLogP12.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 512.35
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 (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid with MolForge

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Related Compounds

9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611
Oleic acid, compound with (Z)-N-octadec-9-enylpropane-1,3-diamine (2:1)
CID 56842667
Oleic acid, compound with N-octadec-9-enylpropane-1,3-diamine (2:1)
CID 44145186
2-(2-Aminoethyl)octadec-9-enoic acid
CID 54507570
4-[(Octadeca-9,12-dienylamino)methyl]cyclohexane-1-carboxylic acid
CID 57309746
18-(Octadec-9-enylamino)octadec-9-enoic acid
CID 91020819
9-Octadecenoic acid (9Z)-, compd. with 2-ethyl-1-hexanamine (1:1)
CID 6437463
octadec-9-enoic acid;N'-octadec-9-enylpropane-1,3-diamine
CID 170266
decanedioic acid;ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-(3-piperidin-4-ylpropyl)piperidine
CID 53470808
2-(2-Aminoethyl)docosa-7,10,13,16-tetraenoic acid
CID 90802647
18-(17-Carboxyheptadec-9-enylamino)octadec-9-enoic acid
CID 91102126

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid?
The IUPAC name of (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid (CID 170162211) is (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid?
The canonical SMILES for (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCCNCCC(CCCCCC/C=C\CCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid?
The InChIKey is ADJCWUZTIRFNSL-HWSICPKZSA-N. The full InChI is InChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-39-36-34-37(38(40)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37,39H,3-16,20,22-36H2,1-2H3,(H,40,41)/b19-17-,21-18-.
What are the key properties of (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid?
(Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid has a molecular weight of 576.01 g/mol, XLogP of 12.35, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[[(Z)-octadec-9-enyl]amino]ethyl]octadec-9-enoic acid is sourced from PubChem (CID 170162211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).