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

C14H20O2 — CID 147927308

IUPAC1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
SMILESCCC(=O)c1cc(OC)cc(C(C)(C)C)c1
InChIInChI=1S/C14H20O2/c1-6-13(15)10-7-11(14(2,3)4)9-12(8-10)16-5/h7-9H,6H2,1-5H3
InChIKeyIJEHNAVVLSITQU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.59
Rot. Bonds3

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

1-(3-tert-butyl-5-methoxyphenyl)propan-1-one (PubChem CID 147927308) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
PubChem CID147927308
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
SMILESCCC(=O)c1cc(OC)cc(C(C)(C)C)c1
InChIInChI=1S/C14H20O2/c1-6-13(15)10-7-11(14(2,3)4)9-12(8-10)16-5/h7-9H,6H2,1-5H3
InChIKeyIJEHNAVVLSITQU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one (CID 147927308) is 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one is CCC(=O)c1cc(OC)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one?
The InChIKey is IJEHNAVVLSITQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-6-13(15)10-7-11(14(2,3)4)9-12(8-10)16-5/h7-9H,6H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one?
1-(3-tert-butyl-5-methoxyphenyl)propan-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methoxyphenyl)propan-1-one is sourced from PubChem (CID 147927308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).