3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride

C13H17ClO2 — CID 175601429

IUPAC3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride
SMILESCC(C)(C)c1cc(O)ccc1CCC(=O)Cl
InChIInChI=1S/C13H17ClO2/c1-13(2,3)11-8-10(15)6-4-9(11)5-7-12(14)16/h4,6,8,15H,5,7H2,1-3H3
InChIKeyBWOYZOFYEWMBRX-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.39
Rot. Bonds3

About 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride

3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride (PubChem CID 175601429) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride
PubChem CID175601429
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride
SMILESCC(C)(C)c1cc(O)ccc1CCC(=O)Cl
InChIInChI=1S/C13H17ClO2/c1-13(2,3)11-8-10(15)6-4-9(11)5-7-12(14)16/h4,6,8,15H,5,7H2,1-3H3
InChIKeyBWOYZOFYEWMBRX-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-tert-butyl-4-hydroxyphenyl)propanoate
CID 19073929
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
CID 118518907
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
3-tert-butyl-4-[2-[(2-tert-butyl-4-hydroxyphenyl)methyl]pentyl]phenol
CID 173287928
3-tert-butyl-4-methylphenol
CID 13130216
N-[5-(2-tert-butyl-4-hydroxyphenyl)pentyl]-3-fluoro-4-hydroxybenzamide
CID 143782639
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
N-(2-tert-butyl-4-hydroxyphenyl)propanamide
CID 18630003
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride?
The IUPAC name of 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride (CID 175601429) is 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride.
What is the SMILES notation for 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride?
The canonical SMILES for 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride is CC(C)(C)c1cc(O)ccc1CCC(=O)Cl.
What is the InChIKey of 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride?
The InChIKey is BWOYZOFYEWMBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-13(2,3)11-8-10(15)6-4-9(11)5-7-12(14)16/h4,6,8,15H,5,7H2,1-3H3.
What are the key properties of 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride?
3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride has a molecular weight of 240.73 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-hydroxyphenyl)propanoyl chloride is sourced from PubChem (CID 175601429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).