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OQQYLOJNHKXRRZ-UHFFFAOYSA-N

C14H20O3 — CID 21473763

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-(1-hydroxypropyl)benzoate
SMILESCCC(O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-5-12(15)10-6-8-11(9-7-10)13(16)17-14(2,3)4/h6-9,12,15H,5H2,1-4H3
InChIKeyOQQYLOJNHKXRRZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds3

About OQQYLOJNHKXRRZ-UHFFFAOYSA-N

OQQYLOJNHKXRRZ-UHFFFAOYSA-N (PubChem CID 21473763) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxypropyl)benzoate.

Molecular Properties

Compound NameOQQYLOJNHKXRRZ-UHFFFAOYSA-N
PubChem CID21473763
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 4-(1-hydroxypropyl)benzoate
SMILESCCC(O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H20O3/c1-5-12(15)10-6-8-11(9-7-10)13(16)17-14(2,3)4/h6-9,12,15H,5H2,1-4H3
InChIKeyOQQYLOJNHKXRRZ-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of OQQYLOJNHKXRRZ-UHFFFAOYSA-N?
The IUPAC name of OQQYLOJNHKXRRZ-UHFFFAOYSA-N (CID 21473763) is tert-butyl 4-(1-hydroxypropyl)benzoate.
What is the SMILES notation for OQQYLOJNHKXRRZ-UHFFFAOYSA-N?
The canonical SMILES for OQQYLOJNHKXRRZ-UHFFFAOYSA-N is CCC(O)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of OQQYLOJNHKXRRZ-UHFFFAOYSA-N?
The InChIKey is OQQYLOJNHKXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-12(15)10-6-8-11(9-7-10)13(16)17-14(2,3)4/h6-9,12,15H,5H2,1-4H3.
What are the key properties of OQQYLOJNHKXRRZ-UHFFFAOYSA-N?
OQQYLOJNHKXRRZ-UHFFFAOYSA-N has a molecular weight of 236.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for OQQYLOJNHKXRRZ-UHFFFAOYSA-N is sourced from PubChem (CID 21473763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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