trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate

C16H24O8 — CID 175188635

IUPACtrimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C16H24O8/c1-21-12(17)9-16(15(20)23-3,10-13(18)22-2)24-14(19)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyFIMZVKVAZFODKJ-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.15
Rot. Bonds7

About trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate

trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate (PubChem CID 175188635) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
PubChem CID175188635
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametrimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C16H24O8/c1-21-12(17)9-16(15(20)23-3,10-13(18)22-2)24-14(19)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyFIMZVKVAZFODKJ-UHFFFAOYSA-N
XLogP1.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tributyl 2-(cyclopentanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175190546
tert-butyl cyclododecanecarboxylate
CID 154013086
ethane;methyl cyclohexanecarboxylate
CID 90871014
trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
CID 88549838
methyl 3-cyclopentyl-4-hydroxy-3-methylbutanoate
CID 105452919
[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
CID 118261279
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
CID 89208476
methyl 3-cyclopentyl-3-hydroxypent-4-enoate
CID 58764239
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate (CID 175188635) is trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate is COC(=O)CC(CC(=O)OC)(OC(=O)C1CCCCC1)C(=O)OC.
What is the InChIKey of trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate?
The InChIKey is FIMZVKVAZFODKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-21-12(17)9-16(15(20)23-3,10-13(18)22-2)24-14(19)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3.
What are the key properties of trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate?
trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 175188635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).