2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate

C14H26O4 — CID 71100977

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)C1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-7-13(3,4)12(15)16-8-10(2)11-9-17-14(5,6)18-11/h10-11H,7-9H2,1-6H3
InChIKeyTWGNGKQVTJLJNS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.75
Rot. Bonds5

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate

2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate (PubChem CID 71100977) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
PubChem CID71100977
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)C1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-7-13(3,4)12(15)16-8-10(2)11-9-17-14(5,6)18-11/h10-11H,7-9H2,1-6H3
InChIKeyTWGNGKQVTJLJNS-UHFFFAOYSA-N
XLogP2.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate (CID 71100977) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)C1COC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?
The InChIKey is TWGNGKQVTJLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-13(3,4)12(15)16-8-10(2)11-9-17-14(5,6)18-11/h10-11H,7-9H2,1-6H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 71100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).