(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate

C14H26O3 — CID 58371277

IUPAC(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate
SMILESCC(C)(C)CCCC(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-13(2,3)9-7-8-12(16)17-10-11(15)14(4,5)6/h7-10H2,1-6H3
InChIKeyYHGMDFSALLVPDA-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.36
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate

(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate (PubChem CID 58371277) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate
PubChem CID58371277
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate
SMILESCC(C)(C)CCCC(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-13(2,3)9-7-8-12(16)17-10-11(15)14(4,5)6/h7-10H2,1-6H3
InChIKeyYHGMDFSALLVPDA-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate (CID 58371277) is (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate is CC(C)(C)CCCC(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate?
The InChIKey is YHGMDFSALLVPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-13(2,3)9-7-8-12(16)17-10-11(15)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate?
(3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate has a molecular weight of 242.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 5,5-dimethylhexanoate is sourced from PubChem (CID 58371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).