bis(3,5,5-trimethylhexyl) nonanedioate

C27H52O4 — CID 54328568

IUPACbis(3,5,5-trimethylhexyl) nonanedioate
SMILESCC(CCOC(=O)CCCCCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H52O4/c1-22(20-26(3,4)5)16-18-30-24(28)14-12-10-9-11-13-15-25(29)31-19-17-23(2)21-27(6,7)8/h22-23H,9-21H2,1-8H3
InChIKeySWRVZAZGZMCJPE-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.73
Rot. Bonds16

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

bis(3,5,5-trimethylhexyl) nonanedioate (PubChem CID 54328568) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) nonanedioate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) nonanedioate
PubChem CID54328568
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Namebis(3,5,5-trimethylhexyl) nonanedioate
SMILESCC(CCOC(=O)CCCCCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C27H52O4/c1-22(20-26(3,4)5)16-18-30-24(28)14-12-10-9-11-13-15-25(29)31-19-17-23(2)21-27(6,7)8/h22-23H,9-21H2,1-8H3
InChIKeySWRVZAZGZMCJPE-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.73
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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Frequently Asked Questions

What is the IUPAC name of bis(3,5,5-trimethylhexyl) nonanedioate?
The IUPAC name of bis(3,5,5-trimethylhexyl) nonanedioate (CID 54328568) is bis(3,5,5-trimethylhexyl) nonanedioate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) nonanedioate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) nonanedioate is CC(CCOC(=O)CCCCCCCC(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) nonanedioate?
The InChIKey is SWRVZAZGZMCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-22(20-26(3,4)5)16-18-30-24(28)14-12-10-9-11-13-15-25(29)31-19-17-23(2)21-27(6,7)8/h22-23H,9-21H2,1-8H3.
What are the key properties of bis(3,5,5-trimethylhexyl) nonanedioate?
bis(3,5,5-trimethylhexyl) nonanedioate has a molecular weight of 440.71 g/mol, XLogP of 7.73, 16 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) nonanedioate is sourced from PubChem (CID 54328568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).