dioctadecyl 2-hydroxybutanedioate

C40H78O5 — CID 3023603

IUPACdioctadecyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3
InChIKeyPNSDHQDPDMOPCP-UHFFFAOYSA-N
MW639.06 g/mol
LogP12.35
Rot. Bonds37

About dioctadecyl 2-hydroxybutanedioate

dioctadecyl 2-hydroxybutanedioate (PubChem CID 3023603) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is dioctadecyl 2-hydroxybutanedioate.

Molecular Properties

Compound Namedioctadecyl 2-hydroxybutanedioate
PubChem CID3023603
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Namedioctadecyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3
InChIKeyPNSDHQDPDMOPCP-UHFFFAOYSA-N
XLogP12.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dioctadecyl 2-hydroxybutanedioate 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 dioctadecyl 2-hydroxybutanedioate?
The IUPAC name of dioctadecyl 2-hydroxybutanedioate (CID 3023603) is dioctadecyl 2-hydroxybutanedioate.
What is the SMILES notation for dioctadecyl 2-hydroxybutanedioate?
The canonical SMILES for dioctadecyl 2-hydroxybutanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-hydroxybutanedioate?
The InChIKey is PNSDHQDPDMOPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39(42)37-38(41)40(43)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3.
What are the key properties of dioctadecyl 2-hydroxybutanedioate?
dioctadecyl 2-hydroxybutanedioate has a molecular weight of 639.06 g/mol, XLogP of 12.35, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-hydroxybutanedioate is sourced from PubChem (CID 3023603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).