[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide

C17H24NO3- — CID 59689048

IUPAC[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide
SMILESCC(=O)CC(C)(C)c1c(C)ccc(C)c1OC(=O)CC[NH-]
InChIInChI=1S/C17H24NO3/c1-11-6-7-12(2)16(21-14(20)8-9-18)15(11)17(4,5)10-13(3)19/h6-7,18H,8-10H2,1-5H3/q-1
InChIKeyFJMLAESQZDYSSE-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.91
Rot. Bonds6

About [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide

[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide (PubChem CID 59689048) has the molecular formula C17H24NO3- and a molecular weight of 290.38 g/mol. Its IUPAC name is [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide.

Molecular Properties

Compound Name[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide
PubChem CID59689048
Molecular FormulaC17H24NO3-
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide
SMILESCC(=O)CC(C)(C)c1c(C)ccc(C)c1OC(=O)CC[NH-]
InChIInChI=1S/C17H24NO3/c1-11-6-7-12(2)16(21-14(20)8-9-18)15(11)17(4,5)10-13(3)19/h6-7,18H,8-10H2,1-5H3/q-1
InChIKeyFJMLAESQZDYSSE-UHFFFAOYSA-N
XLogP3.91
TPSA67.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.91
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

4,4,7,8-Tetramethyl-2-chromanone
CID 605169
4,4,5,7-Tetramethylchroman-2-one
CID 605163
(2-Methyl-5-propan-2-ylphenyl) 3-aminopropanoate;hydrochloride
CID 155526969
4,4,5,8-Tetramethyl-chroman-2-one
CID 605053
(2,3,6-Trimethylphenyl) 3-acetamidopropanoate
CID 2491960
[2-(4-Fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate
CID 171526459
Dihydrocoumarin, 4,4,5,7,8-pentamethyl
CID 609090
3-[2-(3-Aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate
CID 10501487
[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10716346
3-[2-(3-Aminopropanoyloxy)-3,6-dimethylphenyl]-3-methylbutanoic acid;2,2,2-trifluoroacetate
CID 10787487
[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,6-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10811357
(2-Methyl-5-propan-2-ylphenyl) 3-aminopropanoate
CID 155526970

Frequently Asked Questions

What is the IUPAC name of [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide?
The IUPAC name of [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide (CID 59689048) is [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide.
What is the SMILES notation for [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide?
The canonical SMILES for [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide is CC(=O)CC(C)(C)c1c(C)ccc(C)c1OC(=O)CC[NH-].
What is the InChIKey of [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide?
The InChIKey is FJMLAESQZDYSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO3/c1-11-6-7-12(2)16(21-14(20)8-9-18)15(11)17(4,5)10-13(3)19/h6-7,18H,8-10H2,1-5H3/q-1.
What are the key properties of [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide?
[3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide has a molecular weight of 290.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,6-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]-3-oxopropyl]azanide is sourced from PubChem (CID 59689048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).