tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate

C26H44O8 — CID 23444116

IUPACtetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
SMILESCC(C)COC(=O)C1CC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)CC1C(=O)OCC(C)C
InChIInChI=1S/C26H44O8/c1-15(2)11-31-23(27)19-9-21(25(29)33-13-17(5)6)22(26(30)34-14-18(7)8)10-20(19)24(28)32-12-16(3)4/h15-22H,9-14H2,1-8H3
InChIKeyJYKJHYKJAYVHBS-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.04
Rot. Bonds12

About tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate

tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate (PubChem CID 23444116) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
PubChem CID23444116
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Nametetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
SMILESCC(C)COC(=O)C1CC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)CC1C(=O)OCC(C)C
InChIInChI=1S/C26H44O8/c1-15(2)11-31-23(27)19-9-21(25(29)33-13-17(5)6)22(26(30)34-14-18(7)8)10-20(19)24(28)32-12-16(3)4/h15-22H,9-14H2,1-8H3
InChIKeyJYKJHYKJAYVHBS-UHFFFAOYSA-N
XLogP4.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl cyclopropanecarboxylate
CID 549520
2-methylpropyl 4-aminooxolane-3-carboxylate
CID 66239922
2-(2-methylcyclopropanecarbonyl)oxypropyl 2-methylcyclopropane-1-carboxylate
CID 118199278
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
cis-2-methylpropyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323797
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71015515
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
CID 22348399
2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 91722036
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-methylpropyl (2S)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 69229435

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate (CID 23444116) is tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate is CC(C)COC(=O)C1CC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)CC1C(=O)OCC(C)C.
What is the InChIKey of tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate?
The InChIKey is JYKJHYKJAYVHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8/c1-15(2)11-31-23(27)19-9-21(25(29)33-13-17(5)6)22(26(30)34-14-18(7)8)10-20(19)24(28)32-12-16(3)4/h15-22H,9-14H2,1-8H3.
What are the key properties of tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate?
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate has a molecular weight of 484.63 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 23444116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).