2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate

C15H26O5 — CID 123440102

IUPAC2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
SMILESCCC(C)(C)C(C)(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C15H26O5/c1-7-14(3,4)15(5,6)13(18)20-9-8-19-12(17)10-11(2)16/h7-10H2,1-6H3
InChIKeyJQXABMPOVVPNIP-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.51
Rot. Bonds8

About 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate

2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate (PubChem CID 123440102) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
PubChem CID123440102
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
SMILESCCC(C)(C)C(C)(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C15H26O5/c1-7-14(3,4)15(5,6)13(18)20-9-8-19-12(17)10-11(2)16/h7-10H2,1-6H3
InChIKeyJQXABMPOVVPNIP-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate (CID 123440102) is 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate is CCC(C)(C)C(C)(C)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate?
The InChIKey is JQXABMPOVVPNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-7-14(3,4)15(5,6)13(18)20-9-8-19-12(17)10-11(2)16/h7-10H2,1-6H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate?
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate has a molecular weight of 286.37 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate is sourced from PubChem (CID 123440102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).