diethyl 2,2-dioctylpropanedioate

C23H44O4 — CID 13007935

IUPACdiethyl 2,2-dioctylpropanedioate
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-23(21(24)26-7-3,22(25)27-8-4)20-18-16-14-12-10-6-2/h5-20H2,1-4H3
InChIKeyGUYMNPYVUJHUIV-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds18

About diethyl 2,2-dioctylpropanedioate

diethyl 2,2-dioctylpropanedioate (PubChem CID 13007935) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is diethyl 2,2-dioctylpropanedioate.

Molecular Properties

Compound Namediethyl 2,2-dioctylpropanedioate
PubChem CID13007935
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namediethyl 2,2-dioctylpropanedioate
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-23(21(24)26-7-3,22(25)27-8-4)20-18-16-14-12-10-6-2/h5-20H2,1-4H3
InChIKeyGUYMNPYVUJHUIV-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2,2-dioctylpropanedioate 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 2,2-dioctylpropanedioate?
The IUPAC name of diethyl 2,2-dioctylpropanedioate (CID 13007935) is diethyl 2,2-dioctylpropanedioate.
What is the SMILES notation for diethyl 2,2-dioctylpropanedioate?
The canonical SMILES for diethyl 2,2-dioctylpropanedioate is CCCCCCCCC(CCCCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-dioctylpropanedioate?
The InChIKey is GUYMNPYVUJHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-5-9-11-13-15-17-19-23(21(24)26-7-3,22(25)27-8-4)20-18-16-14-12-10-6-2/h5-20H2,1-4H3.
What are the key properties of diethyl 2,2-dioctylpropanedioate?
diethyl 2,2-dioctylpropanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dioctylpropanedioate is sourced from PubChem (CID 13007935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).