[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate

C15H20O3 — CID 171526449

IUPAC[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
SMILESCC(=O)CC(C)(C)c1c(C)cc(C)cc1OC=O
InChIInChI=1S/C15H20O3/c1-10-6-11(2)14(13(7-10)18-9-16)15(4,5)8-12(3)17/h6-7,9H,8H2,1-5H3
InChIKeyFDADONIAXOJSAY-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.10
Rot. Bonds5

About [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate

[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate (PubChem CID 171526449) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
PubChem CID171526449
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
SMILESCC(=O)CC(C)(C)c1c(C)cc(C)cc1OC=O
InChIInChI=1S/C15H20O3/c1-10-6-11(2)14(13(7-10)18-9-16)15(4,5)8-12(3)17/h6-7,9H,8H2,1-5H3
InChIKeyFDADONIAXOJSAY-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
[3-methyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 170949266
4-[2,4-dimethyl-6-(2-methylprop-2-enoxy)phenyl]-4-methylpentan-2-one
CID 153346340
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
4-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 64715296

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate (CID 171526449) is [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The canonical SMILES for [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate is CC(=O)CC(C)(C)c1c(C)cc(C)cc1OC=O.
What is the InChIKey of [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
The InChIKey is FDADONIAXOJSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-6-11(2)14(13(7-10)18-9-16)15(4,5)8-12(3)17/h6-7,9H,8H2,1-5H3.
What are the key properties of [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate?
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate has a molecular weight of 248.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate is sourced from PubChem (CID 171526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).