2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate

C13H24O6 — CID 176777367

IUPAC2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCCOCCC(C)(C)C
InChIInChI=1S/C13H24O6/c1-10(19-11(15)9-14)12(16)18-8-7-17-6-5-13(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyPWQAOPBJWFGKEX-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.91
Rot. Bonds8

About 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate

2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 176777367) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID176777367
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCCOCCC(C)(C)C
InChIInChI=1S/C13H24O6/c1-10(19-11(15)9-14)12(16)18-8-7-17-6-5-13(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyPWQAOPBJWFGKEX-UHFFFAOYSA-N
XLogP0.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
2-[2-(2-ethenoxycarbonyloxypropanoyloxy)ethoxy]ethyl 2-ethenoxycarbonyloxypropanoate
CID 59601723
4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
CID 166570891
1-[2-(3,3-dimethylbutoxy)ethoxy]propan-2-one
CID 157295783
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-propan-2-ylpropanamide
CID 155795090

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate (CID 176777367) is 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCCOCCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is PWQAOPBJWFGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-10(19-11(15)9-14)12(16)18-8-7-17-6-5-13(2,3)4/h10,14H,5-9H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate?
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 276.33 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 176777367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).