2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid

C20H41NO4 — CID 6436492

IUPAC2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.NCCO
InChIInChI=1S/C18H34O3.C2H7NO/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H,1-3H2/b12-9-;/t17-;/m1./s1
InChIKeyWEMORKLQWAGJFS-DPMBMXLASA-N
MW359.55 g/mol
LogP4.02
Rot. Bonds16

About 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid

2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid (PubChem CID 6436492) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
PubChem CID6436492
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Name2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.NCCO
InChIInChI=1S/C18H34O3.C2H7NO/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H,1-3H2/b12-9-;/t17-;/m1./s1
InChIKeyWEMORKLQWAGJFS-DPMBMXLASA-N
XLogP4.02
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid (CID 6436492) is 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is WEMORKLQWAGJFS-DPMBMXLASA-N. The full InChI is InChI=1S/C18H34O3.C2H7NO/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H,1-3H2/b12-9-;/t17-;/m1./s1.
What are the key properties of 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 359.55 g/mol, XLogP of 4.02, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(Z,12R)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 6436492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).