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

C18H28O2 — CID 5105672

IUPAC(2,6-ditert-butyl-4-methylphenyl) propanoate
SMILESCCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C18H28O2/c1-9-15(19)20-16-13(17(3,4)5)10-12(2)11-14(16)18(6,7)8/h10-11H,9H2,1-8H3
InChIKeyGKULZSGLUGVHKX-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.91
Rot. Bonds2

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

(2,6-ditert-butyl-4-methylphenyl) propanoate (PubChem CID 5105672) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) propanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) propanoate
PubChem CID5105672
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) propanoate
SMILESCCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C18H28O2/c1-9-15(19)20-16-13(17(3,4)5)10-12(2)11-14(16)18(6,7)8/h10-11H,9H2,1-8H3
InChIKeyGKULZSGLUGVHKX-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.91
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) 2-(prop-2-enoylamino)acetate
CID 67943066
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
CID 11313698
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
2,6-ditert-butyl-4-propanoyloxybenzoic acid
CID 174389160
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) propanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) propanoate (CID 5105672) is (2,6-ditert-butyl-4-methylphenyl) propanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) propanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) propanoate is CCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) propanoate?
The InChIKey is GKULZSGLUGVHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-9-15(19)20-16-13(17(3,4)5)10-12(2)11-14(16)18(6,7)8/h10-11H,9H2,1-8H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) propanoate?
(2,6-ditert-butyl-4-methylphenyl) propanoate has a molecular weight of 276.42 g/mol, XLogP of 4.91, 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) propanoate is sourced from PubChem (CID 5105672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).