undecyl 3-(prop-2-enoxycarbonylamino)propanoate

C18H33NO4 — CID 91691269

IUPACundecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H33NO4/c1-3-5-6-7-8-9-10-11-12-16-22-17(20)13-14-19-18(21)23-15-4-2/h4H,2-3,5-16H2,1H3,(H,19,21)
InChIKeyPGGHNNHJJKVVET-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.36
Rot. Bonds15

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

undecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691269) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is undecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameundecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691269
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nameundecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C18H33NO4/c1-3-5-6-7-8-9-10-11-12-16-22-17(20)13-14-19-18(21)23-15-4-2/h4H,2-3,5-16H2,1H3,(H,19,21)
InChIKeyPGGHNNHJJKVVET-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.36
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 undecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of undecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691269) is undecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for undecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for undecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is PGGHNNHJJKVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-3-5-6-7-8-9-10-11-12-16-22-17(20)13-14-19-18(21)23-15-4-2/h4H,2-3,5-16H2,1H3,(H,19,21).
What are the key properties of undecyl 3-(prop-2-enoxycarbonylamino)propanoate?
undecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 327.47 g/mol, XLogP of 4.36, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).