tritert-butyl cyclohexane-1,2,4-tricarboxylate

C21H36O6 — CID 23444068

IUPACtritert-butyl cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36O6/c1-19(2,3)25-16(22)13-10-11-14(17(23)26-20(4,5)6)15(12-13)18(24)27-21(7,8)9/h13-15H,10-12H2,1-9H3
InChIKeyKTQJPTTXTMATKF-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.04
Rot. Bonds3

About tritert-butyl cyclohexane-1,2,4-tricarboxylate

tritert-butyl cyclohexane-1,2,4-tricarboxylate (PubChem CID 23444068) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is tritert-butyl cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl cyclohexane-1,2,4-tricarboxylate
PubChem CID23444068
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Nametritert-butyl cyclohexane-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H36O6/c1-19(2,3)25-16(22)13-10-11-14(17(23)26-20(4,5)6)15(12-13)18(24)27-21(7,8)9/h13-15H,10-12H2,1-9H3
InChIKeyKTQJPTTXTMATKF-UHFFFAOYSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.04
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

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 158408213
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
tert-butyl cyclododecanecarboxylate
CID 154013086
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212

Frequently Asked Questions

What is the IUPAC name of tritert-butyl cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of tritert-butyl cyclohexane-1,2,4-tricarboxylate (CID 23444068) is tritert-butyl cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for tritert-butyl cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for tritert-butyl cyclohexane-1,2,4-tricarboxylate is CC(C)(C)OC(=O)C1CCC(C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tritert-butyl cyclohexane-1,2,4-tricarboxylate?
The InChIKey is KTQJPTTXTMATKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-19(2,3)25-16(22)13-10-11-14(17(23)26-20(4,5)6)15(12-13)18(24)27-21(7,8)9/h13-15H,10-12H2,1-9H3.
What are the key properties of tritert-butyl cyclohexane-1,2,4-tricarboxylate?
tritert-butyl cyclohexane-1,2,4-tricarboxylate has a molecular weight of 384.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 23444068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).