(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate

C15H20O4 — CID 2358385

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H20O4/c1-11-6-5-7-12(8-11)18-10-14(17)19-9-13(16)15(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyXZQUASUHAXJORA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate

(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate (PubChem CID 2358385) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
PubChem CID2358385
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H20O4/c1-11-6-5-7-12(8-11)18-10-14(17)19-9-13(16)15(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyXZQUASUHAXJORA-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910462
propyl 2-(3-methylphenoxy)acetate
CID 78907736
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466460
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853538
1-(3-methylphenoxy)butan-2-one
CID 19100291
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594788
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910451
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594688
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 5224731

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate (CID 2358385) is (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)C(C)(C)C)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate?
The InChIKey is XZQUASUHAXJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11-6-5-7-12(8-11)18-10-14(17)19-9-13(16)15(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate?
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate has a molecular weight of 264.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 2358385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).