12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid

C22H33NO3 — CID 10498691

IUPAC12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C22H33NO3/c24-21(17-13-16-20-14-9-8-10-15-20)23-19-12-7-5-3-1-2-4-6-11-18-22(25)26/h8-10,13-16H,1-7,11-12,17-19H2,(H,23,24)(H,25,26)/b16-13+
InChIKeyJZSCQWKDVIOTCB-DTQAZKPQSA-N
MW359.51 g/mol
LogP5.19
Rot. Bonds15

About 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid

12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid (PubChem CID 10498691) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid
PubChem CID10498691
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)C/C=C/c1ccccc1
InChIInChI=1S/C22H33NO3/c24-21(17-13-16-20-14-9-8-10-15-20)23-19-12-7-5-3-1-2-4-6-11-18-22(25)26/h8-10,13-16H,1-7,11-12,17-19H2,(H,23,24)(H,25,26)/b16-13+
InChIKeyJZSCQWKDVIOTCB-DTQAZKPQSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.19
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 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid?
The IUPAC name of 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid (CID 10498691) is 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)C/C=C/c1ccccc1.
What is the InChIKey of 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid?
The InChIKey is JZSCQWKDVIOTCB-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H33NO3/c24-21(17-13-16-20-14-9-8-10-15-20)23-19-12-7-5-3-1-2-4-6-11-18-22(25)26/h8-10,13-16H,1-7,11-12,17-19H2,(H,23,24)(H,25,26)/b16-13+.
What are the key properties of 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid?
12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid has a molecular weight of 359.51 g/mol, XLogP of 5.19, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(E)-4-phenylbut-3-enoyl]amino]dodecanoic acid is sourced from PubChem (CID 10498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).