N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid

C26H51NO2 — CID 131882797

IUPACN,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9-;
InChIKeyXGBJXPXIFLEYFH-KVVVOXFISA-N
MW409.70 g/mol
LogP7.99
Rot. Bonds16

About N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid

N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid (PubChem CID 131882797) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid
PubChem CID131882797
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC NameN,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9-;
InChIKeyXGBJXPXIFLEYFH-KVVVOXFISA-N
XLogP7.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 57.99
H-Bond Donors ≤ 51
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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Related Compounds

N-cyclohexyl-N-methylcyclohexanamine;hexanoic acid
CID 173099176
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid?
The IUPAC name of N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid (CID 131882797) is N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1.
What is the InChIKey of N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid?
The InChIKey is XGBJXPXIFLEYFH-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C8H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b10-9-;.
What are the key properties of N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid?
N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid has a molecular weight of 409.70 g/mol, XLogP of 7.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 131882797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).