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

C10H18O4 — CID 14636363

IUPACmethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
SMILESCOC(=O)CCCC1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-10(2)13-7-8(14-10)5-4-6-9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyIHQSZBISSVTIFU-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds4

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

methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate (PubChem CID 14636363) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
PubChem CID14636363
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
SMILESCOC(=O)CCCC1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-10(2)13-7-8(14-10)5-4-6-9(11)12-3/h8H,4-7H2,1-3H3
InChIKeyIHQSZBISSVTIFU-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate (CID 14636363) is methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate is COC(=O)CCCC1COC(C)(C)O1.
What is the InChIKey of methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate?
The InChIKey is IHQSZBISSVTIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2)13-7-8(14-10)5-4-6-9(11)12-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate?
methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate has a molecular weight of 202.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)butanoate is sourced from PubChem (CID 14636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).