2,2-dimethylpropanoyl oxane-2-carboxylate

C11H18O4 — CID 175186788

IUPAC2,2-dimethylpropanoyl oxane-2-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)C1CCCCO1
InChIInChI=1S/C11H18O4/c1-11(2,3)10(13)15-9(12)8-6-4-5-7-14-8/h8H,4-7H2,1-3H3
InChIKeyJKNNYJOKUDQZPK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds1

About 2,2-dimethylpropanoyl oxane-2-carboxylate

2,2-dimethylpropanoyl oxane-2-carboxylate (PubChem CID 175186788) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl oxane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl oxane-2-carboxylate
PubChem CID175186788
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,2-dimethylpropanoyl oxane-2-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)C1CCCCO1
InChIInChI=1S/C11H18O4/c1-11(2,3)10(13)15-9(12)8-6-4-5-7-14-8/h8H,4-7H2,1-3H3
InChIKeyJKNNYJOKUDQZPK-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
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

oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
CID 168919655
CID 168919655
2-methoxy-1-(oxan-2-yl)ethanone
CID 115783401
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
CID 55047706
benzene;oxane-2-carboxamide
CID 159532576
(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
CID 174440245
N-(3-chloro-2,2-dimethylpropyl)oxane-2-carboxamide
CID 115364704
butan-2-yl oxolane-2-carboxylate
CID 134916565
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
N-(2,3-dihydroxy-2-methylpropyl)oxane-2-carboxamide
CID 66169153

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl oxane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyl oxane-2-carboxylate (CID 175186788) is 2,2-dimethylpropanoyl oxane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyl oxane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyl oxane-2-carboxylate is CC(C)(C)C(=O)OC(=O)C1CCCCO1.
What is the InChIKey of 2,2-dimethylpropanoyl oxane-2-carboxylate?
The InChIKey is JKNNYJOKUDQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2,3)10(13)15-9(12)8-6-4-5-7-14-8/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethylpropanoyl oxane-2-carboxylate?
2,2-dimethylpropanoyl oxane-2-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl oxane-2-carboxylate is sourced from PubChem (CID 175186788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).