bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate

C26H48O4 — CID 11327740

IUPACbis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
SMILESCC(CCOC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H48O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h19-22H,9-18H2,1-8H3
InChIKeyYELNFXQNZUASEF-UHFFFAOYSA-N
MW424.67 g/mol
LogP6.80
Rot. Bonds10

About bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate

bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate (PubChem CID 11327740) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
PubChem CID11327740
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namebis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
SMILESCC(CCOC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H48O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h19-22H,9-18H2,1-8H3
InChIKeyYELNFXQNZUASEF-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.80
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) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate (CID 11327740) is bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate is CC(CCOC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YELNFXQNZUASEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h19-22H,9-18H2,1-8H3.
What are the key properties of bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
bis(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 6.80, 10 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) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11327740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).