[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate

C13H20O7 — CID 159032301

IUPAC[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(=O)OCC1COC(=O)O1
InChIInChI=1S/C13H20O7/c1-4-5-13(2,3)11(15)18-8-10(14)17-6-9-7-19-12(16)20-9/h9H,4-8H2,1-3H3
InChIKeyKJTIRMWZSVCQJJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.43
Rot. Bonds7

About [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate

[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate (PubChem CID 159032301) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
PubChem CID159032301
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC(=O)OCC1COC(=O)O1
InChIInChI=1S/C13H20O7/c1-4-5-13(2,3)11(15)18-8-10(14)17-6-9-7-19-12(16)20-9/h9H,4-8H2,1-3H3
InChIKeyKJTIRMWZSVCQJJ-UHFFFAOYSA-N
XLogP1.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 14765868
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
(2-oxo-1,3-dioxolan-4-yl)methoxycarbonyl propanoate
CID 150514849
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
2-ethoxyethyl 2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]acetate
CID 59844671
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
CID 158834493
5-(2-oxo-1,3-dioxolan-4-yl)pentyl 2,2-dimethylbutanoate
CID 59566554
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-difluoroacetate
CID 87396873

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate (CID 159032301) is [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC(=O)OCC1COC(=O)O1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate?
The InChIKey is KJTIRMWZSVCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-5-13(2,3)11(15)18-8-10(14)17-6-9-7-19-12(16)20-9/h9H,4-8H2,1-3H3.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate?
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate has a molecular weight of 288.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate is sourced from PubChem (CID 159032301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).