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

C26H53NO2 — CID 5354265

IUPACN-butylbutan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCNCCCC
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);9H,3-8H2,1-2H3/b10-9-;
InChIKeyFJKPGTVTPYZWCM-KVVVOXFISA-N
MW411.72 g/mol
LogP8.28
Rot. Bonds21

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

N-butylbutan-1-amine;(Z)-octadec-9-enoic acid (PubChem CID 5354265) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is N-butylbutan-1-amine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;(Z)-octadec-9-enoic acid
PubChem CID5354265
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC NameN-butylbutan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCNCCCC
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);9H,3-8H2,1-2H3/b10-9-;
InChIKeyFJKPGTVTPYZWCM-KVVVOXFISA-N
XLogP8.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 58.28
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-butylbutan-1-amine;(Z)-octadec-9-enoic acid?
The IUPAC name of N-butylbutan-1-amine;(Z)-octadec-9-enoic acid (CID 5354265) is N-butylbutan-1-amine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N-butylbutan-1-amine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N-butylbutan-1-amine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;(Z)-octadec-9-enoic acid?
The InChIKey is FJKPGTVTPYZWCM-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;1-3-5-7-9-8-6-4-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);9H,3-8H2,1-2H3/b10-9-;.
What are the key properties of N-butylbutan-1-amine;(Z)-octadec-9-enoic acid?
N-butylbutan-1-amine;(Z)-octadec-9-enoic acid has a molecular weight of 411.72 g/mol, XLogP of 8.28, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 5354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).