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

C24H45NO3 — CID 91698272

IUPAChexadecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)18-19-25-23(26)21-22(2)3/h21H,4-20H2,1-3H3,(H,25,26)
InChIKeyQKRGLEQGMQJVGW-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.48
Rot. Bonds19

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

hexadecyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 91698272) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is hexadecyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID91698272
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Namehexadecyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)18-19-25-23(26)21-22(2)3/h21H,4-20H2,1-3H3,(H,25,26)
InChIKeyQKRGLEQGMQJVGW-UHFFFAOYSA-N
XLogP6.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.48
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 hexadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of hexadecyl 3-(3-methylbut-2-enoylamino)propanoate (CID 91698272) is hexadecyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for hexadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for hexadecyl 3-(3-methylbut-2-enoylamino)propanoate is CCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of hexadecyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is QKRGLEQGMQJVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)18-19-25-23(26)21-22(2)3/h21H,4-20H2,1-3H3,(H,25,26).
What are the key properties of hexadecyl 3-(3-methylbut-2-enoylamino)propanoate?
hexadecyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 395.63 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 91698272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).