4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide

C15H21NO3 — CID 65471566

IUPAC4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1OCC(=O)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-9-6-11(14(16)18)7-10(2)13(9)19-8-12(17)15(3,4)5/h6-7H,8H2,1-5H3,(H2,16,18)
InChIKeyHKVSHJHOSRCNQL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds4

About 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide

4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide (PubChem CID 65471566) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
PubChem CID65471566
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1OCC(=O)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-9-6-11(14(16)18)7-10(2)13(9)19-8-12(17)15(3,4)5/h6-7H,8H2,1-5H3,(H2,16,18)
InChIKeyHKVSHJHOSRCNQL-UHFFFAOYSA-N
XLogP2.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide?
The IUPAC name of 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide (CID 65471566) is 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide.
What is the SMILES notation for 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide?
The canonical SMILES for 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide is Cc1cc(C(N)=O)cc(C)c1OCC(=O)C(C)(C)C.
What is the InChIKey of 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide?
The InChIKey is HKVSHJHOSRCNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-6-11(14(16)18)7-10(2)13(9)19-8-12(17)15(3,4)5/h6-7H,8H2,1-5H3,(H2,16,18).
What are the key properties of 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide?
4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-oxobutoxy)-3,5-dimethylbenzamide is sourced from PubChem (CID 65471566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).