tert-butyl 4-(1-hydroxypropyl)benzoate

C14H20O3 — CID 21473763

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 tert-butyl 4-(1-hydroxypropyl)benzoate

tert-butyl 4-(1-hydroxypropyl)benzoate (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 Nametert-butyl 4-(1-hydroxypropyl)benzoate
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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Related Compounds

(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
CID 58349469
4-(1-hydroxypropyl)benzamide
CID 118219631
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxypropyl)benzoate?
The IUPAC name of tert-butyl 4-(1-hydroxypropyl)benzoate (CID 21473763) is tert-butyl 4-(1-hydroxypropyl)benzoate.
What is the SMILES notation for tert-butyl 4-(1-hydroxypropyl)benzoate?
The canonical SMILES for tert-butyl 4-(1-hydroxypropyl)benzoate is CCC(O)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(1-hydroxypropyl)benzoate?
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 tert-butyl 4-(1-hydroxypropyl)benzoate?
tert-butyl 4-(1-hydroxypropyl)benzoate 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 tert-butyl 4-(1-hydroxypropyl)benzoate is sourced from PubChem (CID 21473763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).