[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane

C18H28O3 — CID 153355329

IUPAC[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane
SMILESCC.CC(C)C(=O)Oc1ccc(CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H22O3.C2H6/c1-11(2)15(18)19-13-8-6-12(7-9-13)10-14(17)16(3,4)5;1-2/h6-9,11H,10H2,1-5H3;1-2H3
InChIKeyKOTWABAVEFTIDO-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.43
Rot. Bonds4

About [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane

[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane (PubChem CID 153355329) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane.

Molecular Properties

Compound Name[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane
PubChem CID153355329
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane
SMILESCC.CC(C)C(=O)Oc1ccc(CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H22O3.C2H6/c1-11(2)15(18)19-13-8-6-12(7-9-13)10-14(17)16(3,4)5;1-2/h6-9,11H,10H2,1-5H3;1-2H3
InChIKeyKOTWABAVEFTIDO-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
CID 159283799
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
CID 122675580
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane?
The IUPAC name of [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane (CID 153355329) is [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane.
What is the SMILES notation for [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane?
The canonical SMILES for [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane is CC.CC(C)C(=O)Oc1ccc(CC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane?
The InChIKey is KOTWABAVEFTIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C2H6/c1-11(2)15(18)19-13-8-6-12(7-9-13)10-14(17)16(3,4)5;1-2/h6-9,11H,10H2,1-5H3;1-2H3.
What are the key properties of [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane?
[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane has a molecular weight of 292.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane is sourced from PubChem (CID 153355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).