[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane

C18H28O3 — CID 145016623

IUPAC[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
SMILESCC.CCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C16H22O3.C2H6/c1-6-14(18)19-13-10-11(2)9-12(3)15(13)16(4,5)7-8-17;1-2/h8-10H,6-7H2,1-5H3;1-2H3
InChIKeyOIRDBAHBULWVBF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.51
Rot. Bonds5

About [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane (PubChem CID 145016623) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
PubChem CID145016623
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
SMILESCC.CCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C16H22O3.C2H6/c1-6-14(18)19-13-10-11(2)9-12(3)15(13)16(4,5)7-8-17;1-2/h8-10H,6-7H2,1-5H3;1-2H3
InChIKeyOIRDBAHBULWVBF-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
CID 18521566
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
CID 150065699
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate
CID 122589227
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070
disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
CID 175147861
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate
CID 139977623

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane?
The IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane (CID 145016623) is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane.
What is the SMILES notation for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane?
The canonical SMILES for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane is CC.CCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC=O.
What is the InChIKey of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane?
The InChIKey is OIRDBAHBULWVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C2H6/c1-6-14(18)19-13-10-11(2)9-12(3)15(13)16(4,5)7-8-17;1-2/h8-10H,6-7H2,1-5H3;1-2H3.
What are the key properties of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane?
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane has a molecular weight of 292.42 g/mol, XLogP of 4.51, 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-oxobutan-2-yl)phenyl] propanoate;ethane is sourced from PubChem (CID 145016623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).