propyl 2-propan-2-yloxybenzoate

C13H18O3 — CID 82186328

IUPACpropyl 2-propan-2-yloxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(C)C
InChIInChI=1S/C13H18O3/c1-4-9-15-13(14)11-7-5-6-8-12(11)16-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyPXHTZBZPZNXCFW-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About propyl 2-propan-2-yloxybenzoate

propyl 2-propan-2-yloxybenzoate (PubChem CID 82186328) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propyl 2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namepropyl 2-propan-2-yloxybenzoate
PubChem CID82186328
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropyl 2-propan-2-yloxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(C)C
InChIInChI=1S/C13H18O3/c1-4-9-15-13(14)11-7-5-6-8-12(11)16-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyPXHTZBZPZNXCFW-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 2-propan-2-yloxybenzoate?
The IUPAC name of propyl 2-propan-2-yloxybenzoate (CID 82186328) is propyl 2-propan-2-yloxybenzoate.
What is the SMILES notation for propyl 2-propan-2-yloxybenzoate?
The canonical SMILES for propyl 2-propan-2-yloxybenzoate is CCCOC(=O)c1ccccc1OC(C)C.
What is the InChIKey of propyl 2-propan-2-yloxybenzoate?
The InChIKey is PXHTZBZPZNXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-9-15-13(14)11-7-5-6-8-12(11)16-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of propyl 2-propan-2-yloxybenzoate?
propyl 2-propan-2-yloxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-propan-2-yloxybenzoate is sourced from PubChem (CID 82186328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).