18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid

C31H56F3NO4 — CID 159267764

IUPAC18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid
SMILESCCC[C@H](C[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O)C(F)(F)F
InChIInChI=1S/C31H56F3NO4/c1-3-20-28(31(32,33)34)25-27(26(2)36)21-18-19-24-35-29(37)22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-30(38)39/h27-28H,3-25H2,1-2H3,(H,35,37)(H,38,39)/t27-,28-/m1/s1
InChIKeyKXHYWNMCPQNDQV-VSGBNLITSA-N
MW563.79 g/mol
LogP9.17
Rot. Bonds27

About 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid

18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid (PubChem CID 159267764) has the molecular formula C31H56F3NO4 and a molecular weight of 563.79 g/mol. Its IUPAC name is 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid
PubChem CID159267764
Molecular FormulaC31H56F3NO4
Molecular Weight563.79 g/mol
Exact Mass563.42
IUPAC Name18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid
SMILESCCC[C@H](C[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O)C(F)(F)F
InChIInChI=1S/C31H56F3NO4/c1-3-20-28(31(32,33)34)25-27(26(2)36)21-18-19-24-35-29(37)22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-30(38)39/h27-28H,3-25H2,1-2H3,(H,35,37)(H,38,39)/t27-,28-/m1/s1
InChIKeyKXHYWNMCPQNDQV-VSGBNLITSA-N
XLogP9.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid (CID 159267764) is 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid is CCC[C@H](C[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)=O)C(F)(F)F.
What is the InChIKey of 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid?
The InChIKey is KXHYWNMCPQNDQV-VSGBNLITSA-N. The full InChI is InChI=1S/C31H56F3NO4/c1-3-20-28(31(32,33)34)25-27(26(2)36)21-18-19-24-35-29(37)22-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-30(38)39/h27-28H,3-25H2,1-2H3,(H,35,37)(H,38,39)/t27-,28-/m1/s1.
What are the key properties of 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid?
18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid has a molecular weight of 563.79 g/mol, XLogP of 9.17, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(5R,7R)-5-acetyl-7-(trifluoromethyl)decyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159267764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).