2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid

C12H22O6 — CID 88667678

IUPAC2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
SMILESCCOC(OCC)C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H22O6/c1-5-8(4)18-11(15)9(10(13)14)12(16-6-2)17-7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyTWGSEPZDDKOUBO-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.43
Rot. Bonds9

About 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid

2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid (PubChem CID 88667678) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
PubChem CID88667678
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
SMILESCCOC(OCC)C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H22O6/c1-5-8(4)18-11(15)9(10(13)14)12(16-6-2)17-7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyTWGSEPZDDKOUBO-UHFFFAOYSA-N
XLogP1.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.43
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-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
potassium butan-2-yloxymethanethioate
CID 23694861
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
6-butan-2-yloxy-5-ethoxy-6-oxohexanoic acid
CID 141161508
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
butan-2-yl 2-chloropropanoate
CID 519977
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
3-butan-2-yloxy-2-ethoxypropanoic acid
CID 63074689

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid (CID 88667678) is 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid is CCOC(OCC)C(C(=O)O)C(=O)OC(C)CC.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid?
The InChIKey is TWGSEPZDDKOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-8(4)18-11(15)9(10(13)14)12(16-6-2)17-7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid?
2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid has a molecular weight of 262.30 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid is sourced from PubChem (CID 88667678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).