2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate

C30H56O6 — CID 14366844

IUPAC2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C30H56O6/c1-8-15-18-24(11-4)27(31)34-21-30(14-7,22-35-28(32)25(12-5)19-16-9-2)23-36-29(33)26(13-6)20-17-10-3/h24-26H,8-23H2,1-7H3
InChIKeyQOOJEEZYYXGPAO-UHFFFAOYSA-N
MW512.77 g/mol
LogP7.66
Rot. Bonds22

About 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate

2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate (PubChem CID 14366844) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate.

Molecular Properties

Compound Name2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate
PubChem CID14366844
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C30H56O6/c1-8-15-18-24(11-4)27(31)34-21-30(14-7,22-35-28(32)25(12-5)19-16-9-2)23-36-29(33)26(13-6)20-17-10-3/h24-26H,8-23H2,1-7H3
InChIKeyQOOJEEZYYXGPAO-UHFFFAOYSA-N
XLogP7.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate 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 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate?
The IUPAC name of 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate (CID 14366844) is 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate.
What is the SMILES notation for 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate?
The canonical SMILES for 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(CC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate?
The InChIKey is QOOJEEZYYXGPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-8-15-18-24(11-4)27(31)34-21-30(14-7,22-35-28(32)25(12-5)19-16-9-2)23-36-29(33)26(13-6)20-17-10-3/h24-26H,8-23H2,1-7H3.
What are the key properties of 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate?
2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate has a molecular weight of 512.77 g/mol, XLogP of 7.66, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-ethylhexanoyloxymethyl)butyl 2-ethylhexanoate is sourced from PubChem (CID 14366844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).