1-(4-tert-butyl-3-methoxyphenyl)propan-2-one

C14H20O2 — CID 58452209

IUPAC1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1C(C)(C)C
InChIInChI=1S/C14H20O2/c1-10(15)8-11-6-7-12(14(2,3)4)13(9-11)16-5/h6-7,9H,8H2,1-5H3
InChIKeyUBTJWXOSKRWAMQ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one

1-(4-tert-butyl-3-methoxyphenyl)propan-2-one (PubChem CID 58452209) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
PubChem CID58452209
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1C(C)(C)C
InChIInChI=1S/C14H20O2/c1-10(15)8-11-6-7-12(14(2,3)4)13(9-11)16-5/h6-7,9H,8H2,1-5H3
InChIKeyUBTJWXOSKRWAMQ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
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1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
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2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
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1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
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1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
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1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
CID 22020329
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one?
The IUPAC name of 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one (CID 58452209) is 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one is COc1cc(CC(C)=O)ccc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one?
The InChIKey is UBTJWXOSKRWAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(15)8-11-6-7-12(14(2,3)4)13(9-11)16-5/h6-7,9H,8H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one?
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-methoxyphenyl)propan-2-one is sourced from PubChem (CID 58452209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).