1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate

C23H36O9 — CID 59270003

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H36O9/c1-6-23(4,5)22(28)30-12-11-29-20(26)17-9-7-8-10-18(17)21(27)32-14-16(24)13-31-19(25)15(2)3/h16-18,24H,2,6-14H2,1,3-5H3
InChIKeySOKXBOMTWNNRFA-UHFFFAOYSA-N
MW456.53 g/mol
LogP2.34
Rot. Bonds12

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 59270003) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
PubChem CID59270003
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C23H36O9/c1-6-23(4,5)22(28)30-12-11-29-20(26)17-9-7-8-10-18(17)21(27)32-14-16(24)13-31-19(25)15(2)3/h16-18,24H,2,6-14H2,1,3-5H3
InChIKeySOKXBOMTWNNRFA-UHFFFAOYSA-N
XLogP2.34
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate (CID 59270003) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate is C=C(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is SOKXBOMTWNNRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O9/c1-6-23(4,5)22(28)30-12-11-29-20(26)17-9-7-8-10-18(17)21(27)32-14-16(24)13-31-19(25)15(2)3/h16-18,24H,2,6-14H2,1,3-5H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 456.53 g/mol, XLogP of 2.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59270003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).