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

C30H57NO2 — CID 20837949

IUPACN-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,2-8,11-17H2,1H3,(H,19,20);11-13H,1-10H2/b10-9-;
InChIKeyAYTIAPQIRMHXML-KVVVOXFISA-N
MW463.79 g/mol
LogP9.35
Rot. Bonds17

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

N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid (PubChem CID 20837949) has the molecular formula C30H57NO2 and a molecular weight of 463.79 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid
PubChem CID20837949
Molecular FormulaC30H57NO2
Molecular Weight463.79 g/mol
Exact Mass463.44
IUPAC NameN-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,2-8,11-17H2,1H3,(H,19,20);11-13H,1-10H2/b10-9-;
InChIKeyAYTIAPQIRMHXML-KVVVOXFISA-N
XLogP9.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 59.35
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-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid (CID 20837949) is N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid is C1CCC(NC2CCCCC2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid?
The InChIKey is AYTIAPQIRMHXML-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h9-10H,2-8,11-17H2,1H3,(H,19,20);11-13H,1-10H2/b10-9-;.
What are the key properties of N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid?
N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid has a molecular weight of 463.79 g/mol, XLogP of 9.35, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 20837949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).