bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

C27H50O4 — CID 71015515

IUPACbis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCC(C)CCCC1CCC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)C1
InChIInChI=1S/C27H50O4/c1-19(2)10-8-11-22(7)12-9-13-23-14-15-24(26(28)30-17-20(3)4)25(16-23)27(29)31-18-21(5)6/h19-25H,8-18H2,1-7H3
InChIKeyVLQHPLVIJPTYEW-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.05
Rot. Bonds14

About bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate

bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (PubChem CID 71015515) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
PubChem CID71015515
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namebis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCC(C)CCCC1CCC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)C1
InChIInChI=1S/C27H50O4/c1-19(2)10-8-11-22(7)12-9-13-23-14-15-24(26(28)30-17-20(3)4)25(16-23)27(29)31-18-21(5)6/h19-25H,8-18H2,1-7H3
InChIKeyVLQHPLVIJPTYEW-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1R)-4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 144537537
4-(4,8-dimethylnonyl)-1-N-methylidenecyclohexane-1,2-dicarboxamide
CID 123266037
bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate
CID 71042372
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
dodecyl 3-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 71014506
dimethyl 4-(4-chloro-4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate
CID 71042142
6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 71042337
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-[3-(4,8-dimethylnonyl)cyclohexyl]acetate
CID 123762820
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
CID 169000947
2-methylpropyl cyclopropanecarboxylate
CID 549520

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate (CID 71015515) is bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is CC(C)CCCC(C)CCCC1CCC(C(=O)OCC(C)C)C(C(=O)OCC(C)C)C1.
What is the InChIKey of bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
The InChIKey is VLQHPLVIJPTYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-19(2)10-8-11-22(7)12-9-13-23-14-15-24(26(28)30-17-20(3)4)25(16-23)27(29)31-18-21(5)6/h19-25H,8-18H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate?
bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate has a molecular weight of 438.69 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-(4,8-dimethylnonyl)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 71015515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).