1-(3-methylphenoxy)butan-2-one

C11H14O2 — CID 19100291

IUPAC1-(3-methylphenoxy)butan-2-one
SMILESCCC(=O)COc1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-3-10(12)8-13-11-6-4-5-9(2)7-11/h4-7H,3,8H2,1-2H3
InChIKeyTZSGGGSSHHXWNL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-methylphenoxy)butan-2-one

1-(3-methylphenoxy)butan-2-one (PubChem CID 19100291) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(3-methylphenoxy)butan-2-one
PubChem CID19100291
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-(3-methylphenoxy)butan-2-one
SMILESCCC(=O)COc1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-3-10(12)8-13-11-6-4-5-9(2)7-11/h4-7H,3,8H2,1-2H3
InChIKeyTZSGGGSSHHXWNL-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
propyl 2-(3-methylphenoxy)acetate
CID 78907736
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
N-[3-[[2-(3-methylphenoxy)acetyl]amino]phenyl]propanamide
CID 883065
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
CID 142973314

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-(3-methylphenoxy)butan-2-one (CID 19100291) is 1-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(3-methylphenoxy)butan-2-one is CCC(=O)COc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenoxy)butan-2-one?
The InChIKey is TZSGGGSSHHXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-10(12)8-13-11-6-4-5-9(2)7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(3-methylphenoxy)butan-2-one?
1-(3-methylphenoxy)butan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 19100291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).