[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate

C20H38O3 — CID 126565313

IUPAC[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)OC1C(C)(C)C(OC(=O)C(C)(C)CC)C1(C)C
InChIInChI=1S/C20H38O3/c1-11-17(4,5)16(21)22-14-18(6,7)15(19(14,8)9)23-20(10,12-2)13-3/h14-15H,11-13H2,1-10H3
InChIKeyWXNLMFIYSAEKIU-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.36
Rot. Bonds7

About [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate

[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate (PubChem CID 126565313) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
PubChem CID126565313
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(CC)OC1C(C)(C)C(OC(=O)C(C)(C)CC)C1(C)C
InChIInChI=1S/C20H38O3/c1-11-17(4,5)16(21)22-14-18(6,7)15(19(14,8)9)23-20(10,12-2)13-3/h14-15H,11-13H2,1-10H3
InChIKeyWXNLMFIYSAEKIU-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
CID 154612041
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
2,2-dimethylbutaneperoxoate
CID 171460044
methane;methyl 2,2-dimethylbutanoate
CID 161256043
[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
CID 91867225
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate
CID 123605163
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
iodomethyl 2,2-dimethylbutanoate
CID 14459667
(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
CID 153448807

Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate (CID 126565313) is [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate is CCC(C)(CC)OC1C(C)(C)C(OC(=O)C(C)(C)CC)C1(C)C.
What is the InChIKey of [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate?
The InChIKey is WXNLMFIYSAEKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-11-17(4,5)16(21)22-14-18(6,7)15(19(14,8)9)23-20(10,12-2)13-3/h14-15H,11-13H2,1-10H3.
What are the key properties of [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate?
[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate has a molecular weight of 326.52 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 126565313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).