1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate

C25H44O6 — CID 22944820

IUPAC1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
SMILESCCC(C)(CC(C)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C25H44O6/c1-10-24(8,20(27)29-18-14-12-11-13-15-18)17-25(9,21(28)31-23(5,6)7)16-19(26)30-22(2,3)4/h18H,10-17H2,1-9H3
InChIKeyVGENBJKJKDWVJX-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.75
Rot. Bonds8

About 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate

1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate (PubChem CID 22944820) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
PubChem CID22944820
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
SMILESCCC(C)(CC(C)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C25H44O6/c1-10-24(8,20(27)29-18-14-12-11-13-15-18)17-25(9,21(28)31-23(5,6)7)16-19(26)30-22(2,3)4/h18H,10-17H2,1-9H3
InChIKeyVGENBJKJKDWVJX-UHFFFAOYSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 140535498
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
dicyclohexyl 2,2-diethylbutanedioate
CID 175265226
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
cyclohexyl 2-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propanoate
CID 145213360
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate (CID 22944820) is 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate is CCC(C)(CC(C)(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1.
What is the InChIKey of 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate?
The InChIKey is VGENBJKJKDWVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-10-24(8,20(27)29-18-14-12-11-13-15-18)17-25(9,21(28)31-23(5,6)7)16-19(26)30-22(2,3)4/h18H,10-17H2,1-9H3.
What are the key properties of 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate?
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate has a molecular weight of 440.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate is sourced from PubChem (CID 22944820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).