heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate

C24H45NO4 — CID 91742648

IUPACheptadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23(26)19-20-25-24(27)29-21-4-2/h4H,2-3,5-22H2,1H3,(H,25,27)
InChIKeyAUHLJGCYYCNHOC-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.70
Rot. Bonds21

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

heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91742648) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91742648
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Nameheptadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23(26)19-20-25-24(27)29-21-4-2/h4H,2-3,5-22H2,1H3,(H,25,27)
InChIKeyAUHLJGCYYCNHOC-UHFFFAOYSA-N
XLogP6.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.70
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 heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91742648) is heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is AUHLJGCYYCNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23(26)19-20-25-24(27)29-21-4-2/h4H,2-3,5-22H2,1H3,(H,25,27).
What are the key properties of heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 411.63 g/mol, XLogP of 6.70, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91742648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).