pentadecyl 3-(3-methylbut-2-enoylamino)propanoate

C23H43NO3 — CID 91698274

IUPACpentadecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26)17-18-24-22(25)20-21(2)3/h20H,4-19H2,1-3H3,(H,24,25)
InChIKeyKQNFLSLDFIYHLY-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.09
Rot. Bonds18

About pentadecyl 3-(3-methylbut-2-enoylamino)propanoate

pentadecyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 91698274) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is pentadecyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID91698274
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Namepentadecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26)17-18-24-22(25)20-21(2)3/h20H,4-19H2,1-3H3,(H,24,25)
InChIKeyKQNFLSLDFIYHLY-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
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 pentadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of pentadecyl 3-(3-methylbut-2-enoylamino)propanoate (CID 91698274) is pentadecyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for pentadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for pentadecyl 3-(3-methylbut-2-enoylamino)propanoate is CCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of pentadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is KQNFLSLDFIYHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26)17-18-24-22(25)20-21(2)3/h20H,4-19H2,1-3H3,(H,24,25).
What are the key properties of pentadecyl 3-(3-methylbut-2-enoylamino)propanoate?
pentadecyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 381.60 g/mol, XLogP of 6.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 91698274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).