bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate

C26H42O4 — CID 66809462

IUPACbis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1=CCC=C(C)C=C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O4/c1-6-10-14-21(8-3)18-29-25(27)23-16-12-13-20(5)17-24(23)26(28)30-19-22(9-4)15-11-7-2/h13,16-17,21-22H,6-12,14-15,18-19H2,1-5H3
InChIKeyBZFAHQSFWFRJEY-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.71
Rot. Bonds14

About bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate

bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate (PubChem CID 66809462) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate
PubChem CID66809462
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1=CCC=C(C)C=C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O4/c1-6-10-14-21(8-3)18-29-25(27)23-16-12-13-20(5)17-24(23)26(28)30-19-22(9-4)15-11-7-2/h13,16-17,21-22H,6-12,14-15,18-19H2,1-5H3
InChIKeyBZFAHQSFWFRJEY-UHFFFAOYSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzoic acid;2-ethylhexyl benzoate
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2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
2-ethylhexyl 4-amino-3-methylbenzoate
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CID 94863795

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate (CID 66809462) is bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate is CCCCC(CC)COC(=O)C1=CCC=C(C)C=C1C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate?
The InChIKey is BZFAHQSFWFRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-6-10-14-21(8-3)18-29-25(27)23-16-12-13-20(5)17-24(23)26(28)30-19-22(9-4)15-11-7-2/h13,16-17,21-22H,6-12,14-15,18-19H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate?
bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate is sourced from PubChem (CID 66809462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).