1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate

C27H40O7 — CID 118100484

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC(OCc1ccccc1)C(C)C
InChIInChI=1S/C27H40O7/c1-6-27(4,5)26(30)32-17-16-31-23(28)21-14-10-11-15-22(21)24(29)34-25(19(2)3)33-18-20-12-8-7-9-13-20/h7-9,12-13,19,21-22,25H,6,10-11,14-18H2,1-5H3
InChIKeyYBMYXAHVMLVJAY-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.06
Rot. Bonds12

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate (PubChem CID 118100484) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate
PubChem CID118100484
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC(OCc1ccccc1)C(C)C
InChIInChI=1S/C27H40O7/c1-6-27(4,5)26(30)32-17-16-31-23(28)21-14-10-11-15-22(21)24(29)34-25(19(2)3)33-18-20-12-8-7-9-13-20/h7-9,12-13,19,21-22,25H,6,10-11,14-18H2,1-5H3
InChIKeyYBMYXAHVMLVJAY-UHFFFAOYSA-N
XLogP5.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
CID 91280779
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene
CID 90764767
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 91558006
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate (CID 118100484) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC(OCc1ccccc1)C(C)C.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is YBMYXAHVMLVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-6-27(4,5)26(30)32-17-16-31-23(28)21-14-10-11-15-22(21)24(29)34-25(19(2)3)33-18-20-12-8-7-9-13-20/h7-9,12-13,19,21-22,25H,6,10-11,14-18H2,1-5H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 476.61 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 118100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).