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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Related Compounds

2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid
CID 151479834
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
2-butan-2-yloxybutane;ethanol
CID 88614162
alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
CID 175257771
2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174496086
(2S)-2-butan-2-yloxy-4-methylpentan-3-one
CID 176614687
azane;2-butan-2-yloxybutane
CID 87187028
2-methyl-2-(4-methylpentan-2-yloxy)butanoic acid
CID 114987810
2-ethyl-3-methyl-2-propan-2-ylpentanoic acid
CID 139619790
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372

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).