(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

C14H26O4 — CID 70958215

IUPAC(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1(CC)OCC(COC(=O)C(C)(C)CC)O1
InChIInChI=1S/C14H26O4/c1-6-13(4,5)12(15)16-9-11-10-17-14(7-2,8-3)18-11/h11H,6-10H2,1-5H3
InChIKeyUKQIBYLPUPLYKY-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds6

About (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70958215) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
PubChem CID70958215
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1(CC)OCC(COC(=O)C(C)(C)CC)O1
InChIInChI=1S/C14H26O4/c1-6-13(4,5)12(15)16-9-11-10-17-14(7-2,8-3)18-11/h11H,6-10H2,1-5H3
InChIKeyUKQIBYLPUPLYKY-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (CID 70958215) is (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is CCC1(CC)OCC(COC(=O)C(C)(C)CC)O1.
What is the InChIKey of (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is UKQIBYLPUPLYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-13(4,5)12(15)16-9-11-10-17-14(7-2,8-3)18-11/h11H,6-10H2,1-5H3.
What are the key properties of (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).