1-(2,6-dimethylphenyl)-4-propoxybutan-2-one

C15H22O2 — CID 105123511

IUPAC1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C15H22O2/c1-4-9-17-10-8-14(16)11-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3
InChIKeyAIFCDYWZHBOPMH-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.23
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one

1-(2,6-dimethylphenyl)-4-propoxybutan-2-one (PubChem CID 105123511) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
PubChem CID105123511
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C15H22O2/c1-4-9-17-10-8-14(16)11-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3
InChIKeyAIFCDYWZHBOPMH-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827
1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
CID 164986754
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
CID 158292026

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one (CID 105123511) is 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one?
The InChIKey is AIFCDYWZHBOPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-9-17-10-8-14(16)11-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one?
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-propoxybutan-2-one is sourced from PubChem (CID 105123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).