1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one

C14H20O3 — CID 117345137

IUPAC1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-9(15)6-10-7-11(17-5)8-12(13(10)16)14(2,3)4/h7-8,16H,6H2,1-5H3
InChIKeyNQAJLZHJPYIONO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one

1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one (PubChem CID 117345137) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
PubChem CID117345137
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-9(15)6-10-7-11(17-5)8-12(13(10)16)14(2,3)4/h7-8,16H,6H2,1-5H3
InChIKeyNQAJLZHJPYIONO-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-methoxyphenol
CID 10269
1-(2-hydroxy-5-methoxy-3-methylphenyl)propan-2-one
CID 84665339
1-(3-chloro-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 83886474
2-tert-butyl-4-methoxy-6-[(methoxyamino)methyl]phenol
CID 117351450
2-tert-butyl-4-methoxy-6-[2-(methylamino)ethyl]phenol
CID 117347697
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-(2-fluoro-3-hydroxy-5-methoxyphenyl)propan-2-one
CID 117287584
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
3-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84807388
2-tert-butyl-6-(3-tert-butyl-5-methoxy-2-methylphenyl)-4-methoxyphenol
CID 166011841
2-(2-amino-1-hydroxyethyl)-6-tert-butyl-4-methoxyphenol
CID 117351397
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one (CID 117345137) is 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one is COc1cc(CC(C)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one?
The InChIKey is NQAJLZHJPYIONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)6-10-7-11(17-5)8-12(13(10)16)14(2,3)4/h7-8,16H,6H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one?
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one is sourced from PubChem (CID 117345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).