bis(2-butyloctyl) decanedioate

C34H66O4 — CID 71587595

IUPACbis(2-butyloctyl) decanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C34H66O4/c1-5-9-13-19-25-31(23-11-7-3)29-37-33(35)27-21-17-15-16-18-22-28-34(36)38-30-32(24-12-8-4)26-20-14-10-6-2/h31-32H,5-30H2,1-4H3
InChIKeyPKVYKIKWKPWIMO-UHFFFAOYSA-N
MW538.90 g/mol
LogP10.75
Rot. Bonds29

About bis(2-butyloctyl) decanedioate

bis(2-butyloctyl) decanedioate (PubChem CID 71587595) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is bis(2-butyloctyl) decanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) decanedioate
PubChem CID71587595
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Namebis(2-butyloctyl) decanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C34H66O4/c1-5-9-13-19-25-31(23-11-7-3)29-37-33(35)27-21-17-15-16-18-22-28-34(36)38-30-32(24-12-8-4)26-20-14-10-6-2/h31-32H,5-30H2,1-4H3
InChIKeyPKVYKIKWKPWIMO-UHFFFAOYSA-N
XLogP10.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-butyloctyl) decanedioate 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 bis(2-butyloctyl) decanedioate?
The IUPAC name of bis(2-butyloctyl) decanedioate (CID 71587595) is bis(2-butyloctyl) decanedioate.
What is the SMILES notation for bis(2-butyloctyl) decanedioate?
The canonical SMILES for bis(2-butyloctyl) decanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) decanedioate?
The InChIKey is PKVYKIKWKPWIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-5-9-13-19-25-31(23-11-7-3)29-37-33(35)27-21-17-15-16-18-22-28-34(36)38-30-32(24-12-8-4)26-20-14-10-6-2/h31-32H,5-30H2,1-4H3.
What are the key properties of bis(2-butyloctyl) decanedioate?
bis(2-butyloctyl) decanedioate has a molecular weight of 538.90 g/mol, XLogP of 10.75, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) decanedioate is sourced from PubChem (CID 71587595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).