2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid

C26H53NO2 — CID 6437463

IUPAC2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCC(CC)CN.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-8(4-2)7-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7,9H2,1-2H3/b10-9-;
InChIKeyODELEHQHGADZBE-KVVVOXFISA-N
MW411.72 g/mol
LogP8.27
Rot. Bonds20

About 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid

2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid (PubChem CID 6437463) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid
PubChem CID6437463
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCC(CC)CN.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-8(4-2)7-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7,9H2,1-2H3/b10-9-;
InChIKeyODELEHQHGADZBE-KVVVOXFISA-N
XLogP8.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.27
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 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid (CID 6437463) is 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid is CCCCC(CC)CN.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid?
The InChIKey is ODELEHQHGADZBE-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-8(4-2)7-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7,9H2,1-2H3/b10-9-;.
What are the key properties of 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid?
2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid has a molecular weight of 411.72 g/mol, XLogP of 8.27, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-amine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6437463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).