[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate

C17H32O4 — CID 59819219

IUPAC[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-9-16(5,6)14(19)20-12-10-11-13(18)21-17(7,8)15(2,3)4/h9-12H2,1-8H3
InChIKeyWLXDBYHAXNGPBI-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.11
Rot. Bonds7

About [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate

[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate (PubChem CID 59819219) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
PubChem CID59819219
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4/c1-9-16(5,6)14(19)20-12-10-11-13(18)21-17(7,8)15(2,3)4/h9-12H2,1-8H3
InChIKeyWLXDBYHAXNGPBI-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
(4-methyl-4-trimethylsilylpentyl) 2,2-dimethylbutanoate
CID 22889670
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate (CID 59819219) is [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(=O)OC(C)(C)C(C)(C)C.
What is the InChIKey of [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate?
The InChIKey is WLXDBYHAXNGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-9-16(5,6)14(19)20-12-10-11-13(18)21-17(7,8)15(2,3)4/h9-12H2,1-8H3.
What are the key properties of [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate?
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate has a molecular weight of 300.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59819219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).