9-(prop-2-enoylamino)octadecanoic acid

C21H39NO3 — CID 88669538

IUPAC9-(prop-2-enoylamino)octadecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-10-13-16-19(22-20(23)4-2)17-14-11-9-12-15-18-21(24)25/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyPHQDPWMLMCSDFI-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.61
Rot. Bonds18

About 9-(prop-2-enoylamino)octadecanoic acid

9-(prop-2-enoylamino)octadecanoic acid (PubChem CID 88669538) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 9-(prop-2-enoylamino)octadecanoic acid.

Molecular Properties

Compound Name9-(prop-2-enoylamino)octadecanoic acid
PubChem CID88669538
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name9-(prop-2-enoylamino)octadecanoic acid
SMILESC=CC(=O)NC(CCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-10-13-16-19(22-20(23)4-2)17-14-11-9-12-15-18-21(24)25/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyPHQDPWMLMCSDFI-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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Related Compounds

N-tridecan-5-ylprop-2-enamide
CID 141277245
N-tetradecan-3-ylprop-2-enamide
CID 54185556
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
ethenol;octadecanoic acid
CID 87216470
CID 57488644
CID 57488644
disodium;2-(prop-2-enoylamino)tetradecyl phosphate
CID 141476549
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
13-nonyl-14-prop-2-enylhexacosanedioic acid
CID 123780538

Frequently Asked Questions

What is the IUPAC name of 9-(prop-2-enoylamino)octadecanoic acid?
The IUPAC name of 9-(prop-2-enoylamino)octadecanoic acid (CID 88669538) is 9-(prop-2-enoylamino)octadecanoic acid.
What is the SMILES notation for 9-(prop-2-enoylamino)octadecanoic acid?
The canonical SMILES for 9-(prop-2-enoylamino)octadecanoic acid is C=CC(=O)NC(CCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-(prop-2-enoylamino)octadecanoic acid?
The InChIKey is PHQDPWMLMCSDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-6-7-8-10-13-16-19(22-20(23)4-2)17-14-11-9-12-15-18-21(24)25/h4,19H,2-3,5-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 9-(prop-2-enoylamino)octadecanoic acid?
9-(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 9-(prop-2-enoylamino)octadecanoic acid is sourced from PubChem (CID 88669538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).