hexyl 3-(prop-2-enoylamino)propanoate

C12H21NO3 — CID 91725891

IUPAChexyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCC
InChIInChI=1S/C12H21NO3/c1-3-5-6-7-10-16-12(15)8-9-13-11(14)4-2/h4H,2-3,5-10H2,1H3,(H,13,14)
InChIKeyGAYWMVGWTMPYMR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds9

About hexyl 3-(prop-2-enoylamino)propanoate

hexyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91725891) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is hexyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namehexyl 3-(prop-2-enoylamino)propanoate
PubChem CID91725891
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namehexyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCC
InChIInChI=1S/C12H21NO3/c1-3-5-6-7-10-16-12(15)8-9-13-11(14)4-2/h4H,2-3,5-10H2,1H3,(H,13,14)
InChIKeyGAYWMVGWTMPYMR-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 hexyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of hexyl 3-(prop-2-enoylamino)propanoate (CID 91725891) is hexyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for hexyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for hexyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is GAYWMVGWTMPYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-6-7-10-16-12(15)8-9-13-11(14)4-2/h4H,2-3,5-10H2,1H3,(H,13,14).
What are the key properties of hexyl 3-(prop-2-enoylamino)propanoate?
hexyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91725891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).