octyl 3-(prop-2-enoylamino)propanoate

C14H25NO3 — CID 91732805

IUPACoctyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCC
InChIInChI=1S/C14H25NO3/c1-3-5-6-7-8-9-12-18-14(17)10-11-15-13(16)4-2/h4H,2-3,5-12H2,1H3,(H,15,16)
InChIKeyQYDKMEPMIQMPBO-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.58
Rot. Bonds11

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

octyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91732805) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is octyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameoctyl 3-(prop-2-enoylamino)propanoate
PubChem CID91732805
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameoctyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCC
InChIInChI=1S/C14H25NO3/c1-3-5-6-7-8-9-12-18-14(17)10-11-15-13(16)4-2/h4H,2-3,5-12H2,1H3,(H,15,16)
InChIKeyQYDKMEPMIQMPBO-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.58
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 octyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of octyl 3-(prop-2-enoylamino)propanoate (CID 91732805) is octyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for octyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for octyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is QYDKMEPMIQMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-5-6-7-8-9-12-18-14(17)10-11-15-13(16)4-2/h4H,2-3,5-12H2,1H3,(H,15,16).
What are the key properties of octyl 3-(prop-2-enoylamino)propanoate?
octyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 255.36 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91732805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).