18-(octadec-9-enylamino)octadec-9-enoic acid

C36H69NO2 — CID 91020819

IUPAC18-(octadec-9-enylamino)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C36H69NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-34-37-35-32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-33-36(38)39/h9-12,37H,2-8,13-35H2,1H3,(H,38,39)
InChIKeyNTUTWSVWJOOPMP-UHFFFAOYSA-N
MW547.95 g/mol
LogP11.72
Rot. Bonds33

About 18-(octadec-9-enylamino)octadec-9-enoic acid

18-(octadec-9-enylamino)octadec-9-enoic acid (PubChem CID 91020819) has the molecular formula C36H69NO2 and a molecular weight of 547.95 g/mol. Its IUPAC name is 18-(octadec-9-enylamino)octadec-9-enoic acid.

Molecular Properties

Compound Name18-(octadec-9-enylamino)octadec-9-enoic acid
PubChem CID91020819
Molecular FormulaC36H69NO2
Molecular Weight547.95 g/mol
Exact Mass547.53
IUPAC Name18-(octadec-9-enylamino)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C36H69NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-34-37-35-32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-33-36(38)39/h9-12,37H,2-8,13-35H2,1H3,(H,38,39)
InChIKeyNTUTWSVWJOOPMP-UHFFFAOYSA-N
XLogP11.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 511.72
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 18-(octadec-9-enylamino)octadec-9-enoic acid?
The IUPAC name of 18-(octadec-9-enylamino)octadec-9-enoic acid (CID 91020819) is 18-(octadec-9-enylamino)octadec-9-enoic acid.
What is the SMILES notation for 18-(octadec-9-enylamino)octadec-9-enoic acid?
The canonical SMILES for 18-(octadec-9-enylamino)octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 18-(octadec-9-enylamino)octadec-9-enoic acid?
The InChIKey is NTUTWSVWJOOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-34-37-35-32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-33-36(38)39/h9-12,37H,2-8,13-35H2,1H3,(H,38,39).
What are the key properties of 18-(octadec-9-enylamino)octadec-9-enoic acid?
18-(octadec-9-enylamino)octadec-9-enoic acid has a molecular weight of 547.95 g/mol, XLogP of 11.72, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(octadec-9-enylamino)octadec-9-enoic acid is sourced from PubChem (CID 91020819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).