diethyl 2-pentadecylpropanedioate

C22H42O4 — CID 56676754

IUPACdiethyl 2-pentadecylpropanedioate
SMILESCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h20H,4-19H2,1-3H3
InChIKeyGCBMLYCDKPXHAI-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds18

About diethyl 2-pentadecylpropanedioate

diethyl 2-pentadecylpropanedioate (PubChem CID 56676754) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is diethyl 2-pentadecylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pentadecylpropanedioate
PubChem CID56676754
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namediethyl 2-pentadecylpropanedioate
SMILESCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h20H,4-19H2,1-3H3
InChIKeyGCBMLYCDKPXHAI-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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-pentadecylpropanedioate 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-pentadecylpropanedioate?
The IUPAC name of diethyl 2-pentadecylpropanedioate (CID 56676754) is diethyl 2-pentadecylpropanedioate.
What is the SMILES notation for diethyl 2-pentadecylpropanedioate?
The canonical SMILES for diethyl 2-pentadecylpropanedioate is CCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pentadecylpropanedioate?
The InChIKey is GCBMLYCDKPXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)25-5-2)22(24)26-6-3/h20H,4-19H2,1-3H3.
What are the key properties of diethyl 2-pentadecylpropanedioate?
diethyl 2-pentadecylpropanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentadecylpropanedioate is sourced from PubChem (CID 56676754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).