bis(2,5-dimethylhexyl) hexanedioate

C22H42O4 — CID 155755253

IUPACbis(2,5-dimethylhexyl) hexanedioate
SMILESCC(C)CCC(C)COC(=O)CCCCC(=O)OCC(C)CCC(C)C
InChIInChI=1S/C22H42O4/c1-17(2)11-13-19(5)15-25-21(23)9-7-8-10-22(24)26-16-20(6)14-12-18(3)4/h17-20H,7-16H2,1-6H3
InChIKeyTYAUFGVUESDBDC-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.78
Rot. Bonds15

About bis(2,5-dimethylhexyl) hexanedioate

bis(2,5-dimethylhexyl) hexanedioate (PubChem CID 155755253) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2,5-dimethylhexyl) hexanedioate.

Molecular Properties

Compound Namebis(2,5-dimethylhexyl) hexanedioate
PubChem CID155755253
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2,5-dimethylhexyl) hexanedioate
SMILESCC(C)CCC(C)COC(=O)CCCCC(=O)OCC(C)CCC(C)C
InChIInChI=1S/C22H42O4/c1-17(2)11-13-19(5)15-25-21(23)9-7-8-10-22(24)26-16-20(6)14-12-18(3)4/h17-20H,7-16H2,1-6H3
InChIKeyTYAUFGVUESDBDC-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpentyl) heptanedioate
CID 91718408
2,7-dimethyloctyl butanoate
CID 3024201
2-methylundecyl undecanoate
CID 71429255
10-O-(4-methoxy-2-methylbutyl) 1-O-(2-methylpropyl) decanedioate
CID 91702818
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethylhexyl) hexanedioate?
The IUPAC name of bis(2,5-dimethylhexyl) hexanedioate (CID 155755253) is bis(2,5-dimethylhexyl) hexanedioate.
What is the SMILES notation for bis(2,5-dimethylhexyl) hexanedioate?
The canonical SMILES for bis(2,5-dimethylhexyl) hexanedioate is CC(C)CCC(C)COC(=O)CCCCC(=O)OCC(C)CCC(C)C.
What is the InChIKey of bis(2,5-dimethylhexyl) hexanedioate?
The InChIKey is TYAUFGVUESDBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-17(2)11-13-19(5)15-25-21(23)9-7-8-10-22(24)26-16-20(6)14-12-18(3)4/h17-20H,7-16H2,1-6H3.
What are the key properties of bis(2,5-dimethylhexyl) hexanedioate?
bis(2,5-dimethylhexyl) hexanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.78, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethylhexyl) hexanedioate is sourced from PubChem (CID 155755253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).