bis(2-methylpropyl) hexanedioate

C14H26O4 — CID 8831

IUPACbis(2-methylpropyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyRDOFJDLLWVCMRU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds9

About bis(2-methylpropyl) hexanedioate

bis(2-methylpropyl) hexanedioate (PubChem CID 8831) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is bis(2-methylpropyl) hexanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) hexanedioate
PubChem CID8831
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebis(2-methylpropyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyRDOFJDLLWVCMRU-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methylpropyl) hexanedioate 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-methylpropyl) hexanedioate?
The IUPAC name of bis(2-methylpropyl) hexanedioate (CID 8831) is bis(2-methylpropyl) hexanedioate.
What is the SMILES notation for bis(2-methylpropyl) hexanedioate?
The canonical SMILES for bis(2-methylpropyl) hexanedioate is CC(C)COC(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) hexanedioate?
The InChIKey is RDOFJDLLWVCMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(2-methylpropyl) hexanedioate?
bis(2-methylpropyl) hexanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) hexanedioate is sourced from PubChem (CID 8831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).