(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate

C21H32O2 — CID 15190815

IUPAC(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O2/c1-14-12-16(20(2,3)4)18(17(13-14)21(5,6)7)23-19(22)15-10-8-9-11-15/h12-13,15H,8-11H2,1-7H3
InChIKeyAOKLFKDPRGBVIM-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.69
Rot. Bonds2

About (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate

(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate (PubChem CID 15190815) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
PubChem CID15190815
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O2/c1-14-12-16(20(2,3)4)18(17(13-14)21(5,6)7)23-19(22)15-10-8-9-11-15/h12-13,15H,8-11H2,1-7H3
InChIKeyAOKLFKDPRGBVIM-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
(2,4,6-trichlorophenyl) cyclopentanecarboxylate
CID 55335085
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
(2,6-ditert-butyl-4-methylphenyl) 2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 91127978
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate
CID 146420981
(2,4,6-tritert-butylphenyl) spiro[2.3]hexane-2-carboxylate
CID 78464634
(2,4,6-trichlorophenyl) cyclobutanecarboxylate
CID 55335063
[4-(cyclohexanecarbonyloxy)-2,3-dimethoxynaphthalen-1-yl] cyclohexanecarboxylate
CID 19886717

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate (CID 15190815) is (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate is Cc1cc(C(C)(C)C)c(OC(=O)C2CCCC2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate?
The InChIKey is AOKLFKDPRGBVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-14-12-16(20(2,3)4)18(17(13-14)21(5,6)7)23-19(22)15-10-8-9-11-15/h12-13,15H,8-11H2,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate?
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate is sourced from PubChem (CID 15190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).