octyl 3-(prop-2-enoxycarbonylamino)propanoate

C15H27NO4 — CID 91691270

IUPACoctyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCC
InChIInChI=1S/C15H27NO4/c1-3-5-6-7-8-9-13-19-14(17)10-11-16-15(18)20-12-4-2/h4H,2-3,5-13H2,1H3,(H,16,18)
InChIKeyHCHFINCKDLABDU-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.19
Rot. Bonds12

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

octyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691270) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is octyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691270
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameoctyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCC
InChIInChI=1S/C15H27NO4/c1-3-5-6-7-8-9-13-19-14(17)10-11-16-15(18)20-12-4-2/h4H,2-3,5-13H2,1H3,(H,16,18)
InChIKeyHCHFINCKDLABDU-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.19
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 octyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of octyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691270) is octyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for octyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for octyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is HCHFINCKDLABDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-3-5-6-7-8-9-13-19-14(17)10-11-16-15(18)20-12-4-2/h4H,2-3,5-13H2,1H3,(H,16,18).
What are the key properties of octyl 3-(prop-2-enoxycarbonylamino)propanoate?
octyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 285.38 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).