2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate

C28H54O6 — CID 166861272

IUPAC2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H54O6/c1-25(2,3)19-21(27(7,8)9)23(29)33-17-15-31-13-14-32-16-18-34-24(30)22(28(10,11)12)20-26(4,5)6/h21-22H,13-20H2,1-12H3
InChIKeyFDYZEXQPOKRCPJ-UHFFFAOYSA-N
MW486.73 g/mol
LogP6.30
Rot. Bonds13

About 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate

2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 166861272) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID166861272
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Name2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H54O6/c1-25(2,3)19-21(27(7,8)9)23(29)33-17-15-31-13-14-32-16-18-34-24(30)22(28(10,11)12)20-26(4,5)6/h21-22H,13-20H2,1-12H3
InChIKeyFDYZEXQPOKRCPJ-UHFFFAOYSA-N
XLogP6.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 145419012
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
2-[bis[3-(dimethylamino)propyl]amino]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 144765311
2-(2-ethoxyethoxy)ethyl 2,4,4-trimethylpentanoate
CID 166669949
[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 146200818
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 143828538
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3,5,5-trimethylhexanoate
CID 89103547
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 166861272) is 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is FDYZEXQPOKRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6/c1-25(2,3)19-21(27(7,8)9)23(29)33-17-15-31-13-14-32-16-18-34-24(30)22(28(10,11)12)20-26(4,5)6/h21-22H,13-20H2,1-12H3.
What are the key properties of 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate?
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 486.73 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 166861272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).