3,3-dimethylbutan-2-yloxycarbonyl acetate

C9H16O4 — CID 12601439

IUPAC3,3-dimethylbutan-2-yloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(9(3,4)5)12-8(11)13-7(2)10/h6H,1-5H3
InChIKeyDYSROPKOVOTFGW-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.12
Rot. Bonds1

About 3,3-dimethylbutan-2-yloxycarbonyl acetate

3,3-dimethylbutan-2-yloxycarbonyl acetate (PubChem CID 12601439) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yloxycarbonyl acetate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yloxycarbonyl acetate
PubChem CID12601439
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,3-dimethylbutan-2-yloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(9(3,4)5)12-8(11)13-7(2)10/h6H,1-5H3
InChIKeyDYSROPKOVOTFGW-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxopropan-2-yloxycarbonyl acetate
CID 57152408
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
CID 140981056
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid
CID 175116337
[(2R)-3,3-dimethylbutan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 163136848
3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid
CID 155171258
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
acetyl 2,2,3-trimethylpentanoate
CID 138692448
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
acetyl 2-hydroxy-2,3-dimethylpentanoate
CID 174617491

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yloxycarbonyl acetate?
The IUPAC name of 3,3-dimethylbutan-2-yloxycarbonyl acetate (CID 12601439) is 3,3-dimethylbutan-2-yloxycarbonyl acetate.
What is the SMILES notation for 3,3-dimethylbutan-2-yloxycarbonyl acetate?
The canonical SMILES for 3,3-dimethylbutan-2-yloxycarbonyl acetate is CC(=O)OC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yloxycarbonyl acetate?
The InChIKey is DYSROPKOVOTFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(9(3,4)5)12-8(11)13-7(2)10/h6H,1-5H3.
What are the key properties of 3,3-dimethylbutan-2-yloxycarbonyl acetate?
3,3-dimethylbutan-2-yloxycarbonyl acetate has a molecular weight of 188.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yloxycarbonyl acetate is sourced from PubChem (CID 12601439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).