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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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
Isobutyl Stearate
CID 12588
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Isoamyl Laurate
CID 61386
Isoamyl palmitate
CID 3019031
Di-2-ethylhexyl sebacate
CID 31218
Diisononyl Adipate
CID 6427097
Isobutyl laurate
CID 101338
Isobutyl Myristate
CID 91361
Isoamyl myristate
CID 95950
Isobutyl Palmitate
CID 66967

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).