1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid

C24H49NO4 — CID 6441596

IUPAC1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid
SMILESCC(O)CNCC(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C6H15NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)3-7-4-6(2)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-9H,3-4H2,1-2H3/b10-9-;
InChIKeyQZNJFNVUPYDXHR-KVVVOXFISA-N
MW415.66 g/mol
LogP5.45
Rot. Bonds19

About 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid

1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid (PubChem CID 6441596) has the molecular formula C24H49NO4 and a molecular weight of 415.66 g/mol. Its IUPAC name is 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid
PubChem CID6441596
Molecular FormulaC24H49NO4
Molecular Weight415.66 g/mol
Exact Mass415.37
IUPAC Name1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid
SMILESCC(O)CNCC(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C6H15NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)3-7-4-6(2)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-9H,3-4H2,1-2H3/b10-9-;
InChIKeyQZNJFNVUPYDXHR-KVVVOXFISA-N
XLogP5.45
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 55.45
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 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid?
The IUPAC name of 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid (CID 6441596) is 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid is CC(O)CNCC(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid?
The InChIKey is QZNJFNVUPYDXHR-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H15NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(8)3-7-4-6(2)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-9H,3-4H2,1-2H3/b10-9-;.
What are the key properties of 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid?
1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid has a molecular weight of 415.66 g/mol, XLogP of 5.45, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropylamino)propan-2-ol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6441596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).