bis(2,4,4-trimethylpentyl) pentanedioate

C21H40O4 — CID 15593943

IUPACbis(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-16(12-20(3,4)5)14-24-18(22)10-9-11-19(23)25-15-17(2)13-21(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyARWFUUWYTHXGTH-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.39
Rot. Bonds10

About bis(2,4,4-trimethylpentyl) pentanedioate

bis(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 15593943) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is bis(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Namebis(2,4,4-trimethylpentyl) pentanedioate
PubChem CID15593943
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namebis(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C21H40O4/c1-16(12-20(3,4)5)14-24-18(22)10-9-11-19(23)25-15-17(2)13-21(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyARWFUUWYTHXGTH-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisobutyl Glutarate
CID 117054
Bis(2-ethylhexyl) glutarate
CID 89482
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498
Triethyl 2,2,4-pentanetricarboxylate
CID 295548
Glutaric acid, di(2-propylpentyl) ester
CID 91706098
Dibutyl 3-methylpentanedioate
CID 41695
Diethyl 2-methylglutarate
CID 86764
Tripentyl propane-1,2,3-tricarboxylate
CID 220122
1,5-Dimethyl 2,2-dimethylpentanedioate
CID 83083
Bis(3-methylbutyl) pentanedioate
CID 20467430

Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of bis(2,4,4-trimethylpentyl) pentanedioate (CID 15593943) is bis(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for bis(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for bis(2,4,4-trimethylpentyl) pentanedioate is CC(COC(=O)CCCC(=O)OCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is ARWFUUWYTHXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-16(12-20(3,4)5)14-24-18(22)10-9-11-19(23)25-15-17(2)13-21(6,7)8/h16-17H,9-15H2,1-8H3.
What are the key properties of bis(2,4,4-trimethylpentyl) pentanedioate?
bis(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 15593943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).