2-amino-1,1,1-trihydroxyicos-11-en-3-one

C20H39NO4 — CID 173363644

IUPAC2-amino-1,1,1-trihydroxyicos-11-en-3-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)C(O)(O)O
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)19(21)20(23,24)25/h9-10,19,23-25H,2-8,11-17,21H2,1H3
InChIKeyQIRONIPVPPRNLZ-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.55
Rot. Bonds17

About 2-amino-1,1,1-trihydroxyicos-11-en-3-one

2-amino-1,1,1-trihydroxyicos-11-en-3-one (PubChem CID 173363644) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-amino-1,1,1-trihydroxyicos-11-en-3-one.

Molecular Properties

Compound Name2-amino-1,1,1-trihydroxyicos-11-en-3-one
PubChem CID173363644
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name2-amino-1,1,1-trihydroxyicos-11-en-3-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)C(O)(O)O
InChIInChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)19(21)20(23,24)25/h9-10,19,23-25H,2-8,11-17,21H2,1H3
InChIKeyQIRONIPVPPRNLZ-UHFFFAOYSA-N
XLogP3.55
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
CID 175186248
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1,1-trihydroxyicos-11-en-3-one?
The IUPAC name of 2-amino-1,1,1-trihydroxyicos-11-en-3-one (CID 173363644) is 2-amino-1,1,1-trihydroxyicos-11-en-3-one.
What is the SMILES notation for 2-amino-1,1,1-trihydroxyicos-11-en-3-one?
The canonical SMILES for 2-amino-1,1,1-trihydroxyicos-11-en-3-one is CCCCCCCCC=CCCCCCCCC(=O)C(N)C(O)(O)O.
What is the InChIKey of 2-amino-1,1,1-trihydroxyicos-11-en-3-one?
The InChIKey is QIRONIPVPPRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)19(21)20(23,24)25/h9-10,19,23-25H,2-8,11-17,21H2,1H3.
What are the key properties of 2-amino-1,1,1-trihydroxyicos-11-en-3-one?
2-amino-1,1,1-trihydroxyicos-11-en-3-one has a molecular weight of 357.54 g/mol, XLogP of 3.55, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1,1-trihydroxyicos-11-en-3-one is sourced from PubChem (CID 173363644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).