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

C10H18O4 — CID 13498053

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate
SMILESCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-4-5-9(11)12-6-8-7-13-10(2,3)14-8/h8H,4-7H2,1-3H3
InChIKeyJMMOQNCIYAMRDB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds4

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate (PubChem CID 13498053) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate
PubChem CID13498053
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate
SMILESCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-4-5-9(11)12-6-8-7-13-10(2,3)14-8/h8H,4-7H2,1-3H3
InChIKeyJMMOQNCIYAMRDB-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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate (CID 13498053) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate is CCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate?
The InChIKey is JMMOQNCIYAMRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-9(11)12-6-8-7-13-10(2,3)14-8/h8H,4-7H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl butanoate is sourced from PubChem (CID 13498053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).