2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide

C21H40N2O6 — CID 142553495

IUPAC2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide
SMILESCCCCCCCCCCCCC/C=C/C(O)(C(N)=O)C(O)C(O)C(O)C(N)=O
InChIInChI=1S/C21H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h14-18,24-26,29H,2-13H2,1H3,(H2,22,27)(H2,23,28)/b15-14+
InChIKeyBZTRRUFMNGJOLG-CCEZHUSRSA-N
MW416.56 g/mol
LogP1.03
Rot. Bonds18

About 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide

2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide (PubChem CID 142553495) has the molecular formula C21H40N2O6 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide
PubChem CID142553495
Molecular FormulaC21H40N2O6
Molecular Weight416.56 g/mol
Exact Mass416.29
IUPAC Name2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide
SMILESCCCCCCCCCCCCC/C=C/C(O)(C(N)=O)C(O)C(O)C(O)C(N)=O
InChIInChI=1S/C21H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h14-18,24-26,29H,2-13H2,1H3,(H2,22,27)(H2,23,28)/b15-14+
InChIKeyBZTRRUFMNGJOLG-CCEZHUSRSA-N
XLogP1.03
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydroxy-2-pentadecylhexanediamide
CID 142553524
(Z)-2-aminooctadec-9-enamide
CID 56663673
dodec-2-ene-1,1,1-triol
CID 139766576
indigane;(Z)-octadec-9-enamide
CID 174921402
2-aminooctadec-4-ene-3,3-diol
CID 173182138
2,2-dimethylicos-11-enamide
CID 57244584
2-hexadecylicos-11-enamide
CID 173011844
2-ethyl-2-hydroxyoctadec-9-enamide
CID 173437552
(E)-2-methyloctadec-9-enamide
CID 19371032
(Z)-2-tert-butyloctadec-9-enamide
CID 139385050
octadec-8-enamide
CID 57212690
octadec-9-enamide
CID 75990485

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide?
The IUPAC name of 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide (CID 142553495) is 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide?
The canonical SMILES for 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide is CCCCCCCCCCCCC/C=C/C(O)(C(N)=O)C(O)C(O)C(O)C(N)=O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide?
The InChIKey is BZTRRUFMNGJOLG-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29,20(23)28)18(26)16(24)17(25)19(22)27/h14-18,24-26,29H,2-13H2,1H3,(H2,22,27)(H2,23,28)/b15-14+.
What are the key properties of 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide?
2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide has a molecular weight of 416.56 g/mol, XLogP of 1.03, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-2-[(E)-pentadec-1-enyl]hexanediamide is sourced from PubChem (CID 142553495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).