18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid

C44H79NO3 — CID 69051285

IUPAC18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid
SMILESCc1ccc(C)c(CCCCCCCCCCCCCCCCCC(=O)O)c1CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C44H79NO3/c1-39-37-38-40(2)42(34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-44(47)48)41(39)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-43(45)46/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48)
InChIKeyHLMNBEJEWMCXEU-UHFFFAOYSA-N
MW670.12 g/mol
LogP13.44
Rot. Bonds36

About 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid

18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid (PubChem CID 69051285) has the molecular formula C44H79NO3 and a molecular weight of 670.12 g/mol. Its IUPAC name is 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid.

Molecular Properties

Compound Name18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid
PubChem CID69051285
Molecular FormulaC44H79NO3
Molecular Weight670.12 g/mol
Exact Mass669.61
IUPAC Name18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid
SMILESCc1ccc(C)c(CCCCCCCCCCCCCCCCCC(=O)O)c1CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C44H79NO3/c1-39-37-38-40(2)42(34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-44(47)48)41(39)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-43(45)46/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48)
InChIKeyHLMNBEJEWMCXEU-UHFFFAOYSA-N
XLogP13.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

34-amino-34-oxotetratriacontanoic acid
CID 139682719
24-amino-24-oxotetracosanoic acid
CID 139682769
dodecanedioic acid;1,4-xylene
CID 66586315
10-(4-methylphenyl)decanoic acid
CID 54262490
4-(2-amino-6-methylphenyl)butanoic acid
CID 83853038
dodecanamide;dodecanoic acid
CID 23079031
dodecanamide;hexanoic acid
CID 19807771
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
10-amino-10-oxodecanoic acid;cyclohexane
CID 67918729
bis(decanedioic acid);tetrakis(4-methylbenzamide)
CID 139195155
9-(3-methylfuran-2-yl)nonanoic acid
CID 18795097
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171

Frequently Asked Questions

What is the IUPAC name of 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid?
The IUPAC name of 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid (CID 69051285) is 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid.
What is the SMILES notation for 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid?
The canonical SMILES for 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid is Cc1ccc(C)c(CCCCCCCCCCCCCCCCCC(=O)O)c1CCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid?
The InChIKey is HLMNBEJEWMCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO3/c1-39-37-38-40(2)42(34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-44(47)48)41(39)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-43(45)46/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48).
What are the key properties of 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid?
18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid has a molecular weight of 670.12 g/mol, XLogP of 13.44, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid is sourced from PubChem (CID 69051285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).