N-ethylethanamine;12-hydroxyoctadecanoic acid

C22H47NO3 — CID 161341223

IUPACN-ethylethanamine;12-hydroxyoctadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCNCC
InChIInChI=1S/C18H36O3.C4H11N/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3-5-4-2/h17,19H,2-16H2,1H3,(H,20,21);5H,3-4H2,1-2H3
InChIKeyVMROCPRJZJRUKO-UHFFFAOYSA-N
MW373.62 g/mol
LogP5.92
Rot. Bonds18

About N-ethylethanamine;12-hydroxyoctadecanoic acid

N-ethylethanamine;12-hydroxyoctadecanoic acid (PubChem CID 161341223) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is N-ethylethanamine;12-hydroxyoctadecanoic acid.

Molecular Properties

Compound NameN-ethylethanamine;12-hydroxyoctadecanoic acid
PubChem CID161341223
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC NameN-ethylethanamine;12-hydroxyoctadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCNCC
InChIInChI=1S/C18H36O3.C4H11N/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3-5-4-2/h17,19H,2-16H2,1H3,(H,20,21);5H,3-4H2,1-2H3
InChIKeyVMROCPRJZJRUKO-UHFFFAOYSA-N
XLogP5.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.62
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;12-hydroxyoctadecanoic acid?
The IUPAC name of N-ethylethanamine;12-hydroxyoctadecanoic acid (CID 161341223) is N-ethylethanamine;12-hydroxyoctadecanoic acid.
What is the SMILES notation for N-ethylethanamine;12-hydroxyoctadecanoic acid?
The canonical SMILES for N-ethylethanamine;12-hydroxyoctadecanoic acid is CCCCCCC(O)CCCCCCCCCCC(=O)O.CCNCC.
What is the InChIKey of N-ethylethanamine;12-hydroxyoctadecanoic acid?
The InChIKey is VMROCPRJZJRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C4H11N/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3-5-4-2/h17,19H,2-16H2,1H3,(H,20,21);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;12-hydroxyoctadecanoic acid?
N-ethylethanamine;12-hydroxyoctadecanoic acid has a molecular weight of 373.62 g/mol, XLogP of 5.92, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;12-hydroxyoctadecanoic acid is sourced from PubChem (CID 161341223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).