3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate

C23H38N2O4 — CID 118257808

IUPAC3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
SMILESCC(C)(C)C(C)(C#N)CCC(=O)OCCCOC(=O)CCC(C)(C#N)C(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-20(2,3)22(7,16-24)12-10-18(26)28-14-9-15-29-19(27)11-13-23(8,17-25)21(4,5)6/h9-15H2,1-8H3
InChIKeyWRNQVXUVMAPAPG-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.18
Rot. Bonds10

About 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate

3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate (PubChem CID 118257808) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate.

Molecular Properties

Compound Name3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
PubChem CID118257808
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
SMILESCC(C)(C)C(C)(C#N)CCC(=O)OCCCOC(=O)CCC(C)(C#N)C(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-20(2,3)22(7,16-24)12-10-18(26)28-14-9-15-29-19(27)11-13-23(8,17-25)21(4,5)6/h9-15H2,1-8H3
InChIKeyWRNQVXUVMAPAPG-UHFFFAOYSA-N
XLogP5.18
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate 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

[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate
CID 176723362
butyl 4-cyano-4-methylpentanoate
CID 123643608
1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
CID 176775681
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 101485397
octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate
CID 90429365
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
CID 174247626
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
CID 123682968

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate?
The IUPAC name of 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate (CID 118257808) is 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate.
What is the SMILES notation for 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate?
The canonical SMILES for 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate is CC(C)(C)C(C)(C#N)CCC(=O)OCCCOC(=O)CCC(C)(C#N)C(C)(C)C.
What is the InChIKey of 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate?
The InChIKey is WRNQVXUVMAPAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-20(2,3)22(7,16-24)12-10-18(26)28-14-9-15-29-19(27)11-13-23(8,17-25)21(4,5)6/h9-15H2,1-8H3.
What are the key properties of 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate?
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate has a molecular weight of 406.57 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate is sourced from PubChem (CID 118257808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).