[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid

C25H42BNO3 — CID 127028758

IUPAC[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C25H42BNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h9-10,18-21,29-30H,2-8,11-17,22H2,1H3,(H,27,28)/b10-9-
InChIKeyFOKWSWNIPQOPSU-KTKRTIGZSA-N
MW415.43 g/mol
LogP5.02
Rot. Bonds18

About [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid

[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid (PubChem CID 127028758) has the molecular formula C25H42BNO3 and a molecular weight of 415.43 g/mol. Its IUPAC name is [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid
PubChem CID127028758
Molecular FormulaC25H42BNO3
Molecular Weight415.43 g/mol
Exact Mass415.33
IUPAC Name[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C25H42BNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h9-10,18-21,29-30H,2-8,11-17,22H2,1H3,(H,27,28)/b10-9-
InChIKeyFOKWSWNIPQOPSU-KTKRTIGZSA-N
XLogP5.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid (CID 127028758) is [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid?
The InChIKey is FOKWSWNIPQOPSU-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H42BNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22-23-18-20-24(21-19-23)26(29)30/h9-10,18-21,29-30H,2-8,11-17,22H2,1H3,(H,27,28)/b10-9-.
What are the key properties of [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid?
[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid has a molecular weight of 415.43 g/mol, XLogP of 5.02, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 127028758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).