bis(2-octyldodecyl) 2-hydroxybutanedioate

C44H86O5 — CID 71381020

IUPACbis(2-octyldodecyl) 2-hydroxybutanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H86O5/c1-5-9-13-17-21-23-27-31-34-40(33-29-25-19-15-11-7-3)38-48-43(46)37-42(45)44(47)49-39-41(35-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h40-42,45H,5-39H2,1-4H3
InChIKeyOOCBIZIRIHNNGC-UHFFFAOYSA-N
MW695.17 g/mol
LogP13.62
Rot. Bonds39

About bis(2-octyldodecyl) 2-hydroxybutanedioate

bis(2-octyldodecyl) 2-hydroxybutanedioate (PubChem CID 71381020) has the molecular formula C44H86O5 and a molecular weight of 695.17 g/mol. Its IUPAC name is bis(2-octyldodecyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2-octyldodecyl) 2-hydroxybutanedioate
PubChem CID71381020
Molecular FormulaC44H86O5
Molecular Weight695.17 g/mol
Exact Mass694.65
IUPAC Namebis(2-octyldodecyl) 2-hydroxybutanedioate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H86O5/c1-5-9-13-17-21-23-27-31-34-40(33-29-25-19-15-11-7-3)38-48-43(46)37-42(45)44(47)49-39-41(35-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h40-42,45H,5-39H2,1-4H3
InChIKeyOOCBIZIRIHNNGC-UHFFFAOYSA-N
XLogP13.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-octyldodecyl) 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

Related Compounds

Diisostearyl Malate
CID 80276
Triisocetyl Citrate
CID 9876029
Trioctyldodecyl Citrate
CID 20643440
Triisostearyl Citrate
CID 25263528
Bis(2-ethylhexyl) malate
CID 92070
Dibutyloctyl Malate
CID 23501951
Trihexyldecyl Citrate
CID 91864449
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester
CID 23434422
[(2S)-2-(4-hydroxy-2-methoxybutanoyl)oxy-3-(13-methylpentadecanoyloxy)propyl] 16-methylheptadecanoate
CID 168297702
1,4-Bis[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl] 2-hydroxybutanedioate
CID 88812441
Dioctadecyl malate
CID 3023603
Dimyristyl tartrate
CID 44151365

Frequently Asked Questions

What is the IUPAC name of bis(2-octyldodecyl) 2-hydroxybutanedioate?
The IUPAC name of bis(2-octyldodecyl) 2-hydroxybutanedioate (CID 71381020) is bis(2-octyldodecyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(2-octyldodecyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(2-octyldodecyl) 2-hydroxybutanedioate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of bis(2-octyldodecyl) 2-hydroxybutanedioate?
The InChIKey is OOCBIZIRIHNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O5/c1-5-9-13-17-21-23-27-31-34-40(33-29-25-19-15-11-7-3)38-48-43(46)37-42(45)44(47)49-39-41(35-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h40-42,45H,5-39H2,1-4H3.
What are the key properties of bis(2-octyldodecyl) 2-hydroxybutanedioate?
bis(2-octyldodecyl) 2-hydroxybutanedioate has a molecular weight of 695.17 g/mol, XLogP of 13.62, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyldodecyl) 2-hydroxybutanedioate is sourced from PubChem (CID 71381020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).