octadecan-1-amine;(Z)-octadec-9-enoic acid

C36H73NO2 — CID 6442067

IUPACoctadecan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C18H39N.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-19H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeySNYNFOXIGQIWMC-SVMKZPJVSA-N
MW551.99 g/mol
LogP12.32
Rot. Bonds31

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

octadecan-1-amine;(Z)-octadec-9-enoic acid (PubChem CID 6442067) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is octadecan-1-amine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Nameoctadecan-1-amine;(Z)-octadec-9-enoic acid
PubChem CID6442067
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC Nameoctadecan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C18H39N.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-19H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeySNYNFOXIGQIWMC-SVMKZPJVSA-N
XLogP12.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 512.32
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 octadecan-1-amine;(Z)-octadec-9-enoic acid?
The IUPAC name of octadecan-1-amine;(Z)-octadec-9-enoic acid (CID 6442067) is octadecan-1-amine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for octadecan-1-amine;(Z)-octadec-9-enoic acid?
The canonical SMILES for octadecan-1-amine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN.
What is the InChIKey of octadecan-1-amine;(Z)-octadec-9-enoic acid?
The InChIKey is SNYNFOXIGQIWMC-SVMKZPJVSA-N. The full InChI is InChI=1S/C18H39N.C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-19H2,1H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of octadecan-1-amine;(Z)-octadec-9-enoic acid?
octadecan-1-amine;(Z)-octadec-9-enoic acid has a molecular weight of 551.99 g/mol, XLogP of 12.32, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-amine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6442067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).