2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid

C18H34O6 — CID 18003204

IUPAC2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
SMILESCCC(C)OC(OC(C)CC)C(=O)C(CC)(OC(C)CC)C(=O)O
InChIInChI=1S/C18H34O6/c1-8-12(5)22-16(23-13(6)9-2)15(19)18(11-4,17(20)21)24-14(7)10-3/h12-14,16H,8-11H2,1-7H3,(H,20,21)
InChIKeyWWYFULNLUVVULR-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.56
Rot. Bonds13

About 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid

2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid (PubChem CID 18003204) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
PubChem CID18003204
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
SMILESCCC(C)OC(OC(C)CC)C(=O)C(CC)(OC(C)CC)C(=O)O
InChIInChI=1S/C18H34O6/c1-8-12(5)22-16(23-13(6)9-2)15(19)18(11-4,17(20)21)24-14(7)10-3/h12-14,16H,8-11H2,1-7H3,(H,20,21)
InChIKeyWWYFULNLUVVULR-UHFFFAOYSA-N
XLogP3.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid?
The IUPAC name of 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid (CID 18003204) is 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid.
What is the SMILES notation for 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid?
The canonical SMILES for 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid is CCC(C)OC(OC(C)CC)C(=O)C(CC)(OC(C)CC)C(=O)O.
What is the InChIKey of 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid?
The InChIKey is WWYFULNLUVVULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-8-12(5)22-16(23-13(6)9-2)15(19)18(11-4,17(20)21)24-14(7)10-3/h12-14,16H,8-11H2,1-7H3,(H,20,21).
What are the key properties of 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid?
2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid has a molecular weight of 346.46 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid is sourced from PubChem (CID 18003204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).