propyl 3,5-ditert-butylbenzoate

C18H28O2 — CID 70182189

IUPACpropyl 3,5-ditert-butylbenzoate
SMILESCCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-9-20-16(19)13-10-14(17(2,3)4)12-15(11-13)18(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyNJYNXITVWKDJPO-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.85
Rot. Bonds3

About propyl 3,5-ditert-butylbenzoate

propyl 3,5-ditert-butylbenzoate (PubChem CID 70182189) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is propyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Namepropyl 3,5-ditert-butylbenzoate
PubChem CID70182189
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namepropyl 3,5-ditert-butylbenzoate
SMILESCCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-9-20-16(19)13-10-14(17(2,3)4)12-15(11-13)18(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyNJYNXITVWKDJPO-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
CID 102279109
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
propyl 3,4,5-trihydroxybenzoate
CID 4947
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
propyl 3,4,5-trifluorobenzoate
CID 63186256
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-ditert-butylbenzoate?
The IUPAC name of propyl 3,5-ditert-butylbenzoate (CID 70182189) is propyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for propyl 3,5-ditert-butylbenzoate?
The canonical SMILES for propyl 3,5-ditert-butylbenzoate is CCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of propyl 3,5-ditert-butylbenzoate?
The InChIKey is NJYNXITVWKDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-9-20-16(19)13-10-14(17(2,3)4)12-15(11-13)18(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of propyl 3,5-ditert-butylbenzoate?
propyl 3,5-ditert-butylbenzoate has a molecular weight of 276.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 70182189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).