1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone

C14H20O2 — CID 91636342

IUPAC1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-10(2)7-8-16-14-6-5-13(12(4)15)9-11(14)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyBIGDAQMPEXOPFW-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.62
Rot. Bonds5

About 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone

1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone (PubChem CID 91636342) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
PubChem CID91636342
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCC(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-10(2)7-8-16-14-6-5-13(12(4)15)9-11(14)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyBIGDAQMPEXOPFW-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91053789
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
1-[4-(3-ethenoxypropoxy)-3-methylphenyl]ethanone;methane
CID 158045693
1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)-3-methylphenyl]ethanone
CID 112705150
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
1-[4-[(1-hydroxycyclopentyl)methoxy]-3-methylphenyl]ethanone
CID 112548755
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone (CID 91636342) is 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone is CC(=O)c1ccc(OCCC(C)C)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone?
The InChIKey is BIGDAQMPEXOPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)7-8-16-14-6-5-13(12(4)15)9-11(14)3/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone?
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone has a molecular weight of 220.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone is sourced from PubChem (CID 91636342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).