2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate

C26H50O4 — CID 90137653

IUPAC2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate
SMILESCC(C)(C)C(C)(CC(=O)OCCOC(=O)CC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H50O4/c1-21(2,3)25(13,22(4,5)6)17-19(27)29-15-16-30-20(28)18-26(14,23(7,8)9)24(10,11)12/h15-18H2,1-14H3
InChIKeyQNISTLPMYZHKDK-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.05
Rot. Bonds7

About 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate

2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate (PubChem CID 90137653) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate
PubChem CID90137653
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate
SMILESCC(C)(C)C(C)(CC(=O)OCCOC(=O)CC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H50O4/c1-21(2,3)25(13,22(4,5)6)17-19(27)29-15-16-30-20(28)18-26(14,23(7,8)9)24(10,11)12/h15-18H2,1-14H3
InChIKeyQNISTLPMYZHKDK-UHFFFAOYSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.05
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

2-methoxyethyl 3-ethyl-3-methylpentanoate
CID 142740041
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2-(diethylamino)ethyl 3-hydroxy-3-methylbutanoate
CID 91507579
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
propyl 3-methoxy-3-methylbutanoate
CID 103021036
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
2-ethoxyethyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002390
2-(2-methylpropoxy)ethyl 3-amino-3-methylbutanoate
CID 106448152
(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
CID 163644579
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
CID 19771509

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate?
The IUPAC name of 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate (CID 90137653) is 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate.
What is the SMILES notation for 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate?
The canonical SMILES for 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate is CC(C)(C)C(C)(CC(=O)OCCOC(=O)CC(C)(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate?
The InChIKey is QNISTLPMYZHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-21(2,3)25(13,22(4,5)6)17-19(27)29-15-16-30-20(28)18-26(14,23(7,8)9)24(10,11)12/h15-18H2,1-14H3.
What are the key properties of 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate?
2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate has a molecular weight of 426.68 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-3,4,4-trimethylpentanoyl)oxyethyl 3-tert-butyl-3,4,4-trimethylpentanoate is sourced from PubChem (CID 90137653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).