bis[2-(2-butoxyethoxy)ethyl] hexanedioate

C22H42O8 — CID 8836

IUPACbis[2-(2-butoxyethoxy)ethyl] hexanedioate
SMILESCCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
InChIInChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
InChIKeySCABKEBYDRTODC-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.30
Rot. Bonds23

About bis[2-(2-butoxyethoxy)ethyl] hexanedioate

bis[2-(2-butoxyethoxy)ethyl] hexanedioate (PubChem CID 8836) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is bis[2-(2-butoxyethoxy)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(2-butoxyethoxy)ethyl] hexanedioate
PubChem CID8836
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Namebis[2-(2-butoxyethoxy)ethyl] hexanedioate
SMILESCCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
InChIInChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
InChIKeySCABKEBYDRTODC-UHFFFAOYSA-N
XLogP3.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2-(2-butoxyethoxy)ethyl] hexanedioate 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

Tricaproin
CID 12131
Glycol Distearate
CID 61174
Dipropyl Adipate
CID 7790
Dioctyl Adipate
CID 31271
Dibutyl Adipate
CID 7784
Diethyl Adipate
CID 8844
Dihexyl Adipate
CID 8046
1,1'-(Oxydi-2,1-ethanediyl) dioctadecanoate
CID 61026
Dicapryl Adipate
CID 7783
Ethylene glycol dipalmitate
CID 69347
Glycol Dilaurate
CID 69348
Triethylene glycol dicaprate
CID 7787

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-butoxyethoxy)ethyl] hexanedioate?
The IUPAC name of bis[2-(2-butoxyethoxy)ethyl] hexanedioate (CID 8836) is bis[2-(2-butoxyethoxy)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(2-butoxyethoxy)ethyl] hexanedioate?
The canonical SMILES for bis[2-(2-butoxyethoxy)ethyl] hexanedioate is CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC.
What is the InChIKey of bis[2-(2-butoxyethoxy)ethyl] hexanedioate?
The InChIKey is SCABKEBYDRTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3.
What are the key properties of bis[2-(2-butoxyethoxy)ethyl] hexanedioate?
bis[2-(2-butoxyethoxy)ethyl] hexanedioate has a molecular weight of 434.57 g/mol, XLogP of 3.30, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-butoxyethoxy)ethyl] hexanedioate is sourced from PubChem (CID 8836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).