11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride

C31H60FNO3 — CID 173393402

IUPAC11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
SMILESCCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.F
InChIInChI=1S/C31H59NO3.FH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;/h4-27,32H2,1-3H3;1H
InChIKeyFPEXXXLBHACZED-UHFFFAOYSA-N
MW513.82 g/mol
LogP8.97
Rot. Bonds27

About 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride

11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride (PubChem CID 173393402) has the molecular formula C31H60FNO3 and a molecular weight of 513.82 g/mol. Its IUPAC name is 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride.

Molecular Properties

Compound Name11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
PubChem CID173393402
Molecular FormulaC31H60FNO3
Molecular Weight513.82 g/mol
Exact Mass513.46
IUPAC Name11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
SMILESCCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.F
InChIInChI=1S/C31H59NO3.FH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;/h4-27,32H2,1-3H3;1H
InChIKeyFPEXXXLBHACZED-UHFFFAOYSA-N
XLogP8.97
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
3-amino-3-methylhexadecan-4-one
CID 116590430
2-fluoro-2-methyldecan-3-one
CID 14645302
11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide
CID 174886563
3,3-diamino-4-oxononadecanoic acid
CID 118609165
3-amino-3-methylnonan-4-one
CID 116590428
2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
CID 116593074
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
2,2-dimethyl-3-oxoundecanamide
CID 139713201
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
3-amino-1,3-dihydroxynonadecan-4-one
CID 175005169

Frequently Asked Questions

What is the IUPAC name of 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride?
The IUPAC name of 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride (CID 173393402) is 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride.
What is the SMILES notation for 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride?
The canonical SMILES for 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride is CCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.F.
What is the InChIKey of 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride?
The InChIKey is FPEXXXLBHACZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO3.FH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;/h4-27,32H2,1-3H3;1H.
What are the key properties of 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride?
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride has a molecular weight of 513.82 g/mol, XLogP of 8.97, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride is sourced from PubChem (CID 173393402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).