2-(prop-2-enoylamino)octadecanoic acid

C21H39NO3 — CID 19988434

IUPAC2-(prop-2-enoylamino)octadecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyWTMJCNZSPUJIMZ-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.61
Rot. Bonds18

About 2-(prop-2-enoylamino)octadecanoic acid

2-(prop-2-enoylamino)octadecanoic acid (PubChem CID 19988434) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)octadecanoic acid.

Molecular Properties

Compound Name2-(prop-2-enoylamino)octadecanoic acid
PubChem CID19988434
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name2-(prop-2-enoylamino)octadecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyWTMJCNZSPUJIMZ-UHFFFAOYSA-N
XLogP5.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)octadecanoic acid?
The IUPAC name of 2-(prop-2-enoylamino)octadecanoic acid (CID 19988434) is 2-(prop-2-enoylamino)octadecanoic acid.
What is the SMILES notation for 2-(prop-2-enoylamino)octadecanoic acid?
The canonical SMILES for 2-(prop-2-enoylamino)octadecanoic acid is C=CC(=O)NC(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(prop-2-enoylamino)octadecanoic acid?
The InChIKey is WTMJCNZSPUJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)25)22-20(23)4-2/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(prop-2-enoylamino)octadecanoic acid?
2-(prop-2-enoylamino)octadecanoic acid has a molecular weight of 353.55 g/mol, XLogP of 5.61, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)octadecanoic acid is sourced from PubChem (CID 19988434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).