octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate

C48H86N2O4 — CID 101140780

IUPACoctyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OCCCCCCCC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C48H86N2O4/c1-5-8-11-14-17-19-21-23-25-27-29-31-34-37-46(51)49-44-40-43(48(53)54-39-36-33-16-13-10-7-3)41-45(42(44)4)50-47(52)38-35-32-30-28-26-24-22-20-18-15-12-9-6-2/h40-41H,5-39H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyHVBMJKJBTOFIGG-UHFFFAOYSA-N
MW755.23 g/mol
LogP15.35
Rot. Bonds38

About octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate

octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate (PubChem CID 101140780) has the molecular formula C48H86N2O4 and a molecular weight of 755.23 g/mol. Its IUPAC name is octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate.

Molecular Properties

Compound Nameoctyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate
PubChem CID101140780
Molecular FormulaC48H86N2O4
Molecular Weight755.23 g/mol
Exact Mass754.66
IUPAC Nameoctyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OCCCCCCCC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C48H86N2O4/c1-5-8-11-14-17-19-21-23-25-27-29-31-34-37-46(51)49-44-40-43(48(53)54-39-36-33-16-13-10-7-3)41-45(42(44)4)50-47(52)38-35-32-30-28-26-24-22-20-18-15-12-9-6-2/h40-41H,5-39H2,1-4H3,(H,49,51)(H,50,52)
InChIKeyHVBMJKJBTOFIGG-UHFFFAOYSA-N
XLogP15.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 515.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate 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

[(2S)-2-methylbutyl] 3,5-bis(hexadecanoylamino)-4-methylbenzoate
CID 101206755
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
butyl 4-(decanoylamino)benzoate
CID 3404776
dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate
CID 102396657
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
decyl 3,5-diaminobenzoate
CID 22501528
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750

Frequently Asked Questions

What is the IUPAC name of octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The IUPAC name of octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate (CID 101140780) is octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate.
What is the SMILES notation for octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The canonical SMILES for octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate is CCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)OCCCCCCCC)cc(NC(=O)CCCCCCCCCCCCCCC)c1C.
What is the InChIKey of octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
The InChIKey is HVBMJKJBTOFIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86N2O4/c1-5-8-11-14-17-19-21-23-25-27-29-31-34-37-46(51)49-44-40-43(48(53)54-39-36-33-16-13-10-7-3)41-45(42(44)4)50-47(52)38-35-32-30-28-26-24-22-20-18-15-12-9-6-2/h40-41H,5-39H2,1-4H3,(H,49,51)(H,50,52).
What are the key properties of octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate?
octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate has a molecular weight of 755.23 g/mol, XLogP of 15.35, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate is sourced from PubChem (CID 101140780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).