diethyl 2-hexadecylbutanedioate

C24H46O4 — CID 71414864

IUPACdiethyl 2-hexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(26)28-6-3)21-23(25)27-5-2/h22H,4-21H2,1-3H3
InChIKeyCXAHCVRZFSIOIR-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds20

About diethyl 2-hexadecylbutanedioate

diethyl 2-hexadecylbutanedioate (PubChem CID 71414864) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is diethyl 2-hexadecylbutanedioate.

Molecular Properties

Compound Namediethyl 2-hexadecylbutanedioate
PubChem CID71414864
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namediethyl 2-hexadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(26)28-6-3)21-23(25)27-5-2/h22H,4-21H2,1-3H3
InChIKeyCXAHCVRZFSIOIR-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-hexadecylbutanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hexadecylbutanedioate?
The IUPAC name of diethyl 2-hexadecylbutanedioate (CID 71414864) is diethyl 2-hexadecylbutanedioate.
What is the SMILES notation for diethyl 2-hexadecylbutanedioate?
The canonical SMILES for diethyl 2-hexadecylbutanedioate is CCCCCCCCCCCCCCCCC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hexadecylbutanedioate?
The InChIKey is CXAHCVRZFSIOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(26)28-6-3)21-23(25)27-5-2/h22H,4-21H2,1-3H3.
What are the key properties of diethyl 2-hexadecylbutanedioate?
diethyl 2-hexadecylbutanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hexadecylbutanedioate is sourced from PubChem (CID 71414864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).