octadecyl 4-aminobut-2-enoate

C22H43NO2 — CID 91421373

IUPACoctadecyl 4-aminobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=CCN
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(24)19-18-20-23/h18-19H,2-17,20-21,23H2,1H3
InChIKeyVZGFQQOHUFCFSP-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.31
Rot. Bonds19

About octadecyl 4-aminobut-2-enoate

octadecyl 4-aminobut-2-enoate (PubChem CID 91421373) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is octadecyl 4-aminobut-2-enoate.

Molecular Properties

Compound Nameoctadecyl 4-aminobut-2-enoate
PubChem CID91421373
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameoctadecyl 4-aminobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=CCN
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(24)19-18-20-23/h18-19H,2-17,20-21,23H2,1H3
InChIKeyVZGFQQOHUFCFSP-UHFFFAOYSA-N
XLogP6.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.31
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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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-aminobut-2-enoate?
The IUPAC name of octadecyl 4-aminobut-2-enoate (CID 91421373) is octadecyl 4-aminobut-2-enoate.
What is the SMILES notation for octadecyl 4-aminobut-2-enoate?
The canonical SMILES for octadecyl 4-aminobut-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)C=CCN.
What is the InChIKey of octadecyl 4-aminobut-2-enoate?
The InChIKey is VZGFQQOHUFCFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(24)19-18-20-23/h18-19H,2-17,20-21,23H2,1H3.
What are the key properties of octadecyl 4-aminobut-2-enoate?
octadecyl 4-aminobut-2-enoate has a molecular weight of 353.59 g/mol, XLogP of 6.31, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-aminobut-2-enoate is sourced from PubChem (CID 91421373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).