2,6-ditert-butyl-4-propanoyloxybenzoic acid

C18H26O4 — CID 174389160

IUPAC2,6-ditert-butyl-4-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1cc(C(C)(C)C)c(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O4/c1-8-14(19)22-11-9-12(17(2,3)4)15(16(20)21)13(10-11)18(5,6)7/h9-10H,8H2,1-7H3,(H,20,21)
InChIKeySKMMLJFQNUTWFR-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.30
Rot. Bonds3

About 2,6-ditert-butyl-4-propanoyloxybenzoic acid

2,6-ditert-butyl-4-propanoyloxybenzoic acid (PubChem CID 174389160) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-propanoyloxybenzoic acid.

Molecular Properties

Compound Name2,6-ditert-butyl-4-propanoyloxybenzoic acid
PubChem CID174389160
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2,6-ditert-butyl-4-propanoyloxybenzoic acid
SMILESCCC(=O)Oc1cc(C(C)(C)C)c(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O4/c1-8-14(19)22-11-9-12(17(2,3)4)15(16(20)21)13(10-11)18(5,6)7/h9-10H,8H2,1-7H3,(H,20,21)
InChIKeySKMMLJFQNUTWFR-UHFFFAOYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] propanoate
CID 90070113
(3-ethenyl-5-propanoyloxyphenyl) propanoate
CID 21433030
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3-hydroxy-5-phenylmethoxyphenyl) propanoate
CID 174707426
2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-7-yl propanoate
CID 54490823

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-propanoyloxybenzoic acid?
The IUPAC name of 2,6-ditert-butyl-4-propanoyloxybenzoic acid (CID 174389160) is 2,6-ditert-butyl-4-propanoyloxybenzoic acid.
What is the SMILES notation for 2,6-ditert-butyl-4-propanoyloxybenzoic acid?
The canonical SMILES for 2,6-ditert-butyl-4-propanoyloxybenzoic acid is CCC(=O)Oc1cc(C(C)(C)C)c(C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-propanoyloxybenzoic acid?
The InChIKey is SKMMLJFQNUTWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-8-14(19)22-11-9-12(17(2,3)4)15(16(20)21)13(10-11)18(5,6)7/h9-10H,8H2,1-7H3,(H,20,21).
What are the key properties of 2,6-ditert-butyl-4-propanoyloxybenzoic acid?
2,6-ditert-butyl-4-propanoyloxybenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-propanoyloxybenzoic acid is sourced from PubChem (CID 174389160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).