1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone

C14H20O3 — CID 82291654

IUPAC1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
SMILESCOc1c(C(=O)CO)cc(C)cc1C(C)(C)C
InChIInChI=1S/C14H20O3/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7,15H,8H2,1-5H3
InChIKeyCSJVOKCGAIHADE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone

1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone (PubChem CID 82291654) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
PubChem CID82291654
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
SMILESCOc1c(C(=O)CO)cc(C)cc1C(C)(C)C
InChIInChI=1S/C14H20O3/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7,15H,8H2,1-5H3
InChIKeyCSJVOKCGAIHADE-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
CID 82267890
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
3-tert-butyl-N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110763107
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone?
The IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone (CID 82291654) is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone.
What is the SMILES notation for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone?
The canonical SMILES for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone is COc1c(C(=O)CO)cc(C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone?
The InChIKey is CSJVOKCGAIHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-10(12(16)8-15)13(17-5)11(7-9)14(2,3)4/h6-7,15H,8H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone?
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone has a molecular weight of 236.31 g/mol, XLogP of 2.48, 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-methoxy-5-methylphenyl)-2-hydroxyethanone is sourced from PubChem (CID 82291654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).