bis(3,5,5-trimethylhexyl) pentanedioate

C23H44O4 — CID 88507817

IUPACbis(3,5,5-trimethylhexyl) pentanedioate
SMILESCC(CCOC(=O)CCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H44O4/c1-18(16-22(3,4)5)12-14-26-20(24)10-9-11-21(25)27-15-13-19(2)17-23(6,7)8/h18-19H,9-17H2,1-8H3
InChIKeyKGYOGHGWJJGZMW-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.17
Rot. Bonds12

About bis(3,5,5-trimethylhexyl) pentanedioate

bis(3,5,5-trimethylhexyl) pentanedioate (PubChem CID 88507817) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) pentanedioate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) pentanedioate
PubChem CID88507817
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namebis(3,5,5-trimethylhexyl) pentanedioate
SMILESCC(CCOC(=O)CCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C23H44O4/c1-18(16-22(3,4)5)12-14-26-20(24)10-9-11-21(25)27-15-13-19(2)17-23(6,7)8/h18-19H,9-17H2,1-8H3
InChIKeyKGYOGHGWJJGZMW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylhexyl) pentanedioate?
The IUPAC name of bis(3,5,5-trimethylhexyl) pentanedioate (CID 88507817) is bis(3,5,5-trimethylhexyl) pentanedioate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) pentanedioate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) pentanedioate is CC(CCOC(=O)CCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) pentanedioate?
The InChIKey is KGYOGHGWJJGZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-18(16-22(3,4)5)12-14-26-20(24)10-9-11-21(25)27-15-13-19(2)17-23(6,7)8/h18-19H,9-17H2,1-8H3.
What are the key properties of bis(3,5,5-trimethylhexyl) pentanedioate?
bis(3,5,5-trimethylhexyl) pentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5,5-trimethylhexyl) pentanedioate is sourced from PubChem (CID 88507817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).