N-ethylethanamine;(Z)-octadec-9-enoic acid

C22H45NO2 — CID 6441406

IUPACN-ethylethanamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCNCC
InChIInChI=1S/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,3-4H2,1-2H3/b10-9-;
InChIKeyHOKMYEORIPLLGI-KVVVOXFISA-N
MW355.61 g/mol
LogP6.72
Rot. Bonds17

About N-ethylethanamine;(Z)-octadec-9-enoic acid

N-ethylethanamine;(Z)-octadec-9-enoic acid (PubChem CID 6441406) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is N-ethylethanamine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN-ethylethanamine;(Z)-octadec-9-enoic acid
PubChem CID6441406
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC NameN-ethylethanamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCNCC
InChIInChI=1S/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,3-4H2,1-2H3/b10-9-;
InChIKeyHOKMYEORIPLLGI-KVVVOXFISA-N
XLogP6.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.72
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 N-ethylethanamine;(Z)-octadec-9-enoic acid?
The IUPAC name of N-ethylethanamine;(Z)-octadec-9-enoic acid (CID 6441406) is N-ethylethanamine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N-ethylethanamine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N-ethylethanamine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCNCC.
What is the InChIKey of N-ethylethanamine;(Z)-octadec-9-enoic acid?
The InChIKey is HOKMYEORIPLLGI-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,3-4H2,1-2H3/b10-9-;.
What are the key properties of N-ethylethanamine;(Z)-octadec-9-enoic acid?
N-ethylethanamine;(Z)-octadec-9-enoic acid has a molecular weight of 355.61 g/mol, XLogP of 6.72, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6441406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).