9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid

C19H27NO3 — CID 10543538

IUPAC9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid
SMILESO=C(O)CCCCCCCCNC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C19H27NO3/c21-18(14-10-13-17-11-6-5-7-12-17)20-16-9-4-2-1-3-8-15-19(22)23/h5-7,10-13H,1-4,8-9,14-16H2,(H,20,21)(H,22,23)/b13-10+
InChIKeyZFIGTTHADQFWRD-JLHYYAGUSA-N
MW317.43 g/mol
LogP4.02
Rot. Bonds12

About 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid

9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid (PubChem CID 10543538) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid.

Molecular Properties

Compound Name9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid
PubChem CID10543538
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid
SMILESO=C(O)CCCCCCCCNC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C19H27NO3/c21-18(14-10-13-17-11-6-5-7-12-17)20-16-9-4-2-1-3-8-15-19(22)23/h5-7,10-13H,1-4,8-9,14-16H2,(H,20,21)(H,22,23)/b13-10+
InChIKeyZFIGTTHADQFWRD-JLHYYAGUSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid?
The IUPAC name of 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid (CID 10543538) is 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid.
What is the SMILES notation for 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid?
The canonical SMILES for 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid is O=C(O)CCCCCCCCNC(=O)C/C=C/c1ccccc1.
What is the InChIKey of 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid?
The InChIKey is ZFIGTTHADQFWRD-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H27NO3/c21-18(14-10-13-17-11-6-5-7-12-17)20-16-9-4-2-1-3-8-15-19(22)23/h5-7,10-13H,1-4,8-9,14-16H2,(H,20,21)(H,22,23)/b13-10+.
What are the key properties of 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid?
9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid has a molecular weight of 317.43 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(E)-4-phenylbut-3-enoyl]amino]nonanoic acid is sourced from PubChem (CID 10543538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).