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

C10H18O4 — CID 67182760

IUPACmethyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)C1COCO1
InChIInChI=1S/C10H18O4/c1-7(8-5-13-6-14-8)10(2,3)9(11)12-4/h7-8H,5-6H2,1-4H3
InChIKeyNJARDJOHDLBTRK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.19
Rot. Bonds3

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

methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate (PubChem CID 67182760) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate
PubChem CID67182760
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)C1COCO1
InChIInChI=1S/C10H18O4/c1-7(8-5-13-6-14-8)10(2,3)9(11)12-4/h7-8H,5-6H2,1-4H3
InChIKeyNJARDJOHDLBTRK-UHFFFAOYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate (CID 67182760) is methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)C(C)C1COCO1.
What is the InChIKey of methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate?
The InChIKey is NJARDJOHDLBTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(8-5-13-6-14-8)10(2,3)9(11)12-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate?
methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate has a molecular weight of 202.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 67182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).