17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid

C23H43NO4 — CID 146625822

IUPAC17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid
SMILESC=CC(C)OC(CCCCCCCCCCCCCCCC(=O)O)C(=O)NC
InChIInChI=1S/C23H43NO4/c1-4-20(2)28-21(23(27)24-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22(25)26/h4,20-21H,1,5-19H2,2-3H3,(H,24,27)(H,25,26)
InChIKeyYQEQEEAXNLEWEA-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.63
Rot. Bonds20

About 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid

17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid (PubChem CID 146625822) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid.

Molecular Properties

Compound Name17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid
PubChem CID146625822
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid
SMILESC=CC(C)OC(CCCCCCCCCCCCCCCC(=O)O)C(=O)NC
InChIInChI=1S/C23H43NO4/c1-4-20(2)28-21(23(27)24-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22(25)26/h4,20-21H,1,5-19H2,2-3H3,(H,24,27)(H,25,26)
InChIKeyYQEQEEAXNLEWEA-UHFFFAOYSA-N
XLogP5.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid?
The IUPAC name of 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid (CID 146625822) is 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid.
What is the SMILES notation for 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid?
The canonical SMILES for 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid is C=CC(C)OC(CCCCCCCCCCCCCCCC(=O)O)C(=O)NC.
What is the InChIKey of 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid?
The InChIKey is YQEQEEAXNLEWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-4-20(2)28-21(23(27)24-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22(25)26/h4,20-21H,1,5-19H2,2-3H3,(H,24,27)(H,25,26).
What are the key properties of 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid?
17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.63, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-but-3-en-2-yloxy-18-(methylamino)-18-oxooctadecanoic acid is sourced from PubChem (CID 146625822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).