heptadecyl 3-(prop-2-enoylamino)propanoate

C23H43NO3 — CID 91712855

IUPACheptadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(26)19-20-24-22(25)4-2/h4H,2-3,5-21H2,1H3,(H,24,25)
InChIKeyIIEDWJAFEVXBQS-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.09
Rot. Bonds20

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

heptadecyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91712855) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is heptadecyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 3-(prop-2-enoylamino)propanoate
PubChem CID91712855
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Nameheptadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(26)19-20-24-22(25)4-2/h4H,2-3,5-21H2,1H3,(H,24,25)
InChIKeyIIEDWJAFEVXBQS-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.09
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 heptadecyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of heptadecyl 3-(prop-2-enoylamino)propanoate (CID 91712855) is heptadecyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for heptadecyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for heptadecyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is IIEDWJAFEVXBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-23(26)19-20-24-22(25)4-2/h4H,2-3,5-21H2,1H3,(H,24,25).
What are the key properties of heptadecyl 3-(prop-2-enoylamino)propanoate?
heptadecyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 381.60 g/mol, XLogP of 6.09, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91712855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).