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

C26H40O11 — CID 59270030

IUPAC1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 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)OCCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C26H40O11/c1-6-26(4,5)25(32)35-14-13-33-21(28)11-12-34-23(30)19-9-7-8-10-20(19)24(31)37-16-18(27)15-36-22(29)17(2)3/h18-20,27H,2,6-16H2,1,3-5H3
InChIKeyHDSQHMXBHFWXGC-UHFFFAOYSA-N
MW528.60 g/mol
LogP2.27
Rot. Bonds15

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

1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 59270030) has the molecular formula C26H40O11 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
PubChem CID59270030
Molecular FormulaC26H40O11
Molecular Weight528.60 g/mol
Exact Mass528.26
IUPAC Name1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 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)OCCC(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C26H40O11/c1-6-26(4,5)25(32)35-14-13-33-21(28)11-12-34-23(30)19-9-7-8-10-20(19)24(31)37-16-18(27)15-36-22(29)17(2)3/h18-20,27H,2,6-16H2,1,3-5H3
InChIKeyHDSQHMXBHFWXGC-UHFFFAOYSA-N
XLogP2.27
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate (CID 59270030) is 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 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)OCCC(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is HDSQHMXBHFWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O11/c1-6-26(4,5)25(32)35-14-13-33-21(28)11-12-34-23(30)19-9-7-8-10-20(19)24(31)37-16-18(27)15-36-22(29)17(2)3/h18-20,27H,2,6-16H2,1,3-5H3.
What are the key properties of 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate?
1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 528.60 g/mol, XLogP of 2.27, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxopropyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59270030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).