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

C12H22O4 — CID 18336166

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-6-11(2,3)10(13)14-7-9-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3
InChIKeyHACRDUWGMICCCR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds4

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 18336166) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
PubChem CID18336166
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-6-11(2,3)10(13)14-7-9-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3
InChIKeyHACRDUWGMICCCR-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (CID 18336166) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is HACRDUWGMICCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-11(2,3)10(13)14-7-9-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 18336166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).