cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid

C17H33NO2 — CID 42605326

IUPACcyclohexanamine;(2S)-2-prop-2-enyloctanoic acid
SMILESC=CC[C@H](CCCCCC)C(=O)O.NC1CCCCC1
InChIInChI=1S/C11H20O2.C6H13N/c1-3-5-6-7-9-10(8-4-2)11(12)13;7-6-4-2-1-3-5-6/h4,10H,2-3,5-9H2,1H3,(H,12,13);6H,1-5,7H2/t10-;/m1./s1
InChIKeyUSMHBASMQJSQKZ-HNCPQSOCSA-N
MW283.46 g/mol
LogP4.51
Rot. Bonds8

About cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid

cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid (PubChem CID 42605326) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid.

Molecular Properties

Compound Namecyclohexanamine;(2S)-2-prop-2-enyloctanoic acid
PubChem CID42605326
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Namecyclohexanamine;(2S)-2-prop-2-enyloctanoic acid
SMILESC=CC[C@H](CCCCCC)C(=O)O.NC1CCCCC1
InChIInChI=1S/C11H20O2.C6H13N/c1-3-5-6-7-9-10(8-4-2)11(12)13;7-6-4-2-1-3-5-6/h4,10H,2-3,5-9H2,1H3,(H,12,13);6H,1-5,7H2/t10-;/m1./s1
InChIKeyUSMHBASMQJSQKZ-HNCPQSOCSA-N
XLogP4.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.51
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 cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid?
The IUPAC name of cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid (CID 42605326) is cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid.
What is the SMILES notation for cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid?
The canonical SMILES for cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid is C=CC[C@H](CCCCCC)C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid?
The InChIKey is USMHBASMQJSQKZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H20O2.C6H13N/c1-3-5-6-7-9-10(8-4-2)11(12)13;7-6-4-2-1-3-5-6/h4,10H,2-3,5-9H2,1H3,(H,12,13);6H,1-5,7H2/t10-;/m1./s1.
What are the key properties of cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid?
cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid has a molecular weight of 283.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid is sourced from PubChem (CID 42605326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).