1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone

C13H18O2 — CID 124500308

IUPAC1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
SMILESCCC[C@H](OC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18O2/c1-4-5-13(15-3)12-8-6-11(7-9-12)10(2)14/h6-9,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyRIWABQIHARXJPI-ZDUSSCGKSA-N
MW206.28 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone

1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone (PubChem CID 124500308) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
PubChem CID124500308
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
SMILESCCC[C@H](OC)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18O2/c1-4-5-13(15-3)12-8-6-11(7-9-12)10(2)14/h6-9,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyRIWABQIHARXJPI-ZDUSSCGKSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone (CID 124500308) is 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone is CCC[C@H](OC)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone?
The InChIKey is RIWABQIHARXJPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-5-13(15-3)12-8-6-11(7-9-12)10(2)14/h6-9,13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone?
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone has a molecular weight of 206.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone is sourced from PubChem (CID 124500308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).