propyl 4-hydroxy-3,5-dimethylbenzoate

C12H16O3 — CID 70849133

IUPACpropyl 4-hydroxy-3,5-dimethylbenzoate
SMILESCCCOC(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H16O3/c1-4-5-15-12(14)10-6-8(2)11(13)9(3)7-10/h6-7,13H,4-5H2,1-3H3
InChIKeyZBNRFUDZKRGXPC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.58
Rot. Bonds3

About propyl 4-hydroxy-3,5-dimethylbenzoate

propyl 4-hydroxy-3,5-dimethylbenzoate (PubChem CID 70849133) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propyl 4-hydroxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-3,5-dimethylbenzoate
PubChem CID70849133
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropyl 4-hydroxy-3,5-dimethylbenzoate
SMILESCCCOC(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C12H16O3/c1-4-5-15-12(14)10-6-8(2)11(13)9(3)7-10/h6-7,13H,4-5H2,1-3H3
InChIKeyZBNRFUDZKRGXPC-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3,4,5-trihydroxybenzoate
CID 4947
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
propyl 3-bromo-5-methylbenzoate
CID 115999532
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,5-ditert-butylbenzoate
CID 70182189
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
propyl 3,4,5-trifluorobenzoate
CID 63186256

Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-3,5-dimethylbenzoate?
The IUPAC name of propyl 4-hydroxy-3,5-dimethylbenzoate (CID 70849133) is propyl 4-hydroxy-3,5-dimethylbenzoate.
What is the SMILES notation for propyl 4-hydroxy-3,5-dimethylbenzoate?
The canonical SMILES for propyl 4-hydroxy-3,5-dimethylbenzoate is CCCOC(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of propyl 4-hydroxy-3,5-dimethylbenzoate?
The InChIKey is ZBNRFUDZKRGXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-15-12(14)10-6-8(2)11(13)9(3)7-10/h6-7,13H,4-5H2,1-3H3.
What are the key properties of propyl 4-hydroxy-3,5-dimethylbenzoate?
propyl 4-hydroxy-3,5-dimethylbenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-3,5-dimethylbenzoate is sourced from PubChem (CID 70849133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).