tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)

C31H58O6 — CID 159925265

IUPACtert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
SMILESCC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/2C11H20O2.C9H18O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9;1-8(2,3)7(10)11-9(4,5)6/h2*9H,4-8H2,1-3H3;1-6H3
InChIKeyNYXWMJLPNYEPKA-UHFFFAOYSA-N
MW526.80 g/mol
LogP8.19
Rot. Bonds2

About tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)

tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate) (PubChem CID 159925265) has the molecular formula C31H58O6 and a molecular weight of 526.80 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate).

Molecular Properties

Compound Nametert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
PubChem CID159925265
Molecular FormulaC31H58O6
Molecular Weight526.80 g/mol
Exact Mass526.42
IUPAC Nametert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
SMILESCC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)OC(=O)C(C)(C)C
InChIInChI=1S/2C11H20O2.C9H18O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9;1-8(2,3)7(10)11-9(4,5)6/h2*9H,4-8H2,1-3H3;1-6H3
InChIKeyNYXWMJLPNYEPKA-UHFFFAOYSA-N
XLogP8.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.19
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 (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
azepan-3-yl 2,2-dimethylpropanoate
CID 174683431
3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
CID 174598991
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
2-chloropropan-2-yl cyclohexyl carbonate
CID 163283556
tert-butyl 2,2-diamino-2-cyclohexylacetate
CID 70137368
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174729608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)?
The IUPAC name of tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate) (CID 159925265) is tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate).
What is the SMILES notation for tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)?
The canonical SMILES for tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate) is CC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)C(=O)OC1CCCCC1.CC(C)(C)OC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)?
The InChIKey is NYXWMJLPNYEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2.C9H18O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9;1-8(2,3)7(10)11-9(4,5)6/h2*9H,4-8H2,1-3H3;1-6H3.
What are the key properties of tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)?
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate) has a molecular weight of 526.80 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate) is sourced from PubChem (CID 159925265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).