(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine

C54H109NO2 — CID 6452791

IUPAC(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75N.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h37H,3-36H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyQVERUPVHTFLVID-SVMKZPJVSA-N
MW804.47 g/mol
LogP19.21
Rot. Bonds49

About (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine

(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine (PubChem CID 6452791) has the molecular formula C54H109NO2 and a molecular weight of 804.47 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine
PubChem CID6452791
Molecular FormulaC54H109NO2
Molecular Weight804.47 g/mol
Exact Mass803.85
IUPAC Name(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75N.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h37H,3-36H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyQVERUPVHTFLVID-SVMKZPJVSA-N
XLogP19.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.47
LogP ≤ 519.21
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 (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine?
The IUPAC name of (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine (CID 6452791) is (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine.
What is the SMILES notation for (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine?
The canonical SMILES for (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine?
The InChIKey is QVERUPVHTFLVID-SVMKZPJVSA-N. The full InChI is InChI=1S/C36H75N.C18H34O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h37H,3-36H2,1-2H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine?
(Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine has a molecular weight of 804.47 g/mol, XLogP of 19.21, 49 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;N-octadecyloctadecan-1-amine is sourced from PubChem (CID 6452791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).