bis(2-butyloctyl) carbonate

C25H50O3 — CID 57161983

IUPACbis(2-butyloctyl) carbonate
SMILESCCCCCCC(CCCC)COC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C25H50O3/c1-5-9-13-15-19-23(17-11-7-3)21-27-25(26)28-22-24(18-12-8-4)20-16-14-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyMMWWGUKLCAWJQD-UHFFFAOYSA-N
MW398.67 g/mol
LogP8.69
Rot. Bonds20

About bis(2-butyloctyl) carbonate

bis(2-butyloctyl) carbonate (PubChem CID 57161983) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is bis(2-butyloctyl) carbonate.

Molecular Properties

Compound Namebis(2-butyloctyl) carbonate
PubChem CID57161983
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Namebis(2-butyloctyl) carbonate
SMILESCCCCCCC(CCCC)COC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C25H50O3/c1-5-9-13-15-19-23(17-11-7-3)21-27-25(26)28-22-24(18-12-8-4)20-16-14-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyMMWWGUKLCAWJQD-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2-butyloctyl) carbonate 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) carbonate?
The IUPAC name of bis(2-butyloctyl) carbonate (CID 57161983) is bis(2-butyloctyl) carbonate.
What is the SMILES notation for bis(2-butyloctyl) carbonate?
The canonical SMILES for bis(2-butyloctyl) carbonate is CCCCCCC(CCCC)COC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) carbonate?
The InChIKey is MMWWGUKLCAWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-5-9-13-15-19-23(17-11-7-3)21-27-25(26)28-22-24(18-12-8-4)20-16-14-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of bis(2-butyloctyl) carbonate?
bis(2-butyloctyl) carbonate has a molecular weight of 398.67 g/mol, XLogP of 8.69, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) carbonate is sourced from PubChem (CID 57161983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).