2-(octadecanoylamino)prop-2-enoic acid

C21H39NO3 — CID 126504560

IUPAC2-(octadecanoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyIZPPQWXNMBLPPK-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.96
Rot. Bonds18

About 2-(octadecanoylamino)prop-2-enoic acid

2-(octadecanoylamino)prop-2-enoic acid (PubChem CID 126504560) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-(octadecanoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(octadecanoylamino)prop-2-enoic acid
PubChem CID126504560
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name2-(octadecanoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyIZPPQWXNMBLPPK-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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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Related Compounds

2-(pentanoylamino)prop-2-enoic acid
CID 87954179
N-decanoyldecanamide
CID 87914075
N-prop-1-en-2-ylheptanamide
CID 89354267
N-octanoyloctanamide;hydrobromide
CID 175059894
2-(heptanoylamino)but-2-enoic acid
CID 54363986
methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
CID 158645192
2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
CID 162067826
N-(2-methylprop-2-enoyl)heptadecanamide
CID 91422335
N-acetylundecanamide
CID 18949728
N-carbamoyloctanamide
CID 24740663
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
N-(2-methylpropanoyl)heptanamide
CID 150179955

Frequently Asked Questions

What is the IUPAC name of 2-(octadecanoylamino)prop-2-enoic acid?
The IUPAC name of 2-(octadecanoylamino)prop-2-enoic acid (CID 126504560) is 2-(octadecanoylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(octadecanoylamino)prop-2-enoic acid?
The canonical SMILES for 2-(octadecanoylamino)prop-2-enoic acid is C=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(octadecanoylamino)prop-2-enoic acid?
The InChIKey is IZPPQWXNMBLPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h2-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(octadecanoylamino)prop-2-enoic acid?
2-(octadecanoylamino)prop-2-enoic acid has a molecular weight of 353.55 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecanoylamino)prop-2-enoic acid is sourced from PubChem (CID 126504560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).