hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate

C23H43NO4 — CID 91709755

IUPAChexadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22(25)18-19-24-23(26)28-20-4-2/h4H,2-3,5-21H2,1H3,(H,24,26)
InChIKeyQKMJFWVONUDRIO-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.31
Rot. Bonds20

About hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate

hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91709755) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91709755
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namehexadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22(25)18-19-24-23(26)28-20-4-2/h4H,2-3,5-21H2,1H3,(H,24,26)
InChIKeyQKMJFWVONUDRIO-UHFFFAOYSA-N
XLogP6.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91709755) is hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is QKMJFWVONUDRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22(25)18-19-24-23(26)28-20-4-2/h4H,2-3,5-21H2,1H3,(H,24,26).
What are the key properties of hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 397.60 g/mol, XLogP of 6.31, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91709755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).