1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one

C16H24O2 — CID 43801300

IUPAC1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
SMILESCCCCCOC(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H24O2/c1-5-6-7-10-18-14(4)16(17)15-11-12(2)8-9-13(15)3/h8-9,11,14H,5-7,10H2,1-4H3
InChIKeyUKSNARPBWQGMPY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.08
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one

1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one (PubChem CID 43801300) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
PubChem CID43801300
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
SMILESCCCCCOC(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H24O2/c1-5-6-7-10-18-14(4)16(17)15-11-12(2)8-9-13(15)3/h8-9,11,14H,5-7,10H2,1-4H3
InChIKeyUKSNARPBWQGMPY-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.08
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-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
1-(2,5-dimethylphenyl)-2-pent-4-enoxypropan-1-one
CID 79112955
1-(2,5-dimethylphenyl)-2-[2-(3-methoxypropoxy)ethoxy]propan-1-one
CID 103178860
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-1-one
CID 62029445
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one
CID 172508597
1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
CID 64636016
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one (CID 43801300) is 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one is CCCCCOC(C)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one?
The InChIKey is UKSNARPBWQGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-7-10-18-14(4)16(17)15-11-12(2)8-9-13(15)3/h8-9,11,14H,5-7,10H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one?
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one is sourced from PubChem (CID 43801300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).