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

C9H16O4 — CID 3310317

IUPACmethyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C9H16O4/c1-9(12-6-7-13-9)5-3-4-8(10)11-2/h3-7H2,1-2H3
InChIKeyVYOHYUOQDOIFLF-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.09
Rot. Bonds4

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

methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate (PubChem CID 3310317) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate
PubChem CID3310317
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C9H16O4/c1-9(12-6-7-13-9)5-3-4-8(10)11-2/h3-7H2,1-2H3
InChIKeyVYOHYUOQDOIFLF-UHFFFAOYSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate (CID 3310317) is methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate.
What is the SMILES notation for methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The canonical SMILES for methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate is COC(=O)CCCC1(C)OCCO1.
What is the InChIKey of methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The InChIKey is VYOHYUOQDOIFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(12-6-7-13-9)5-3-4-8(10)11-2/h3-7H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate has a molecular weight of 188.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1,3-dioxolan-2-yl)butanoate is sourced from PubChem (CID 3310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).