methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate

C9H16O4 — CID 13085712

IUPACmethyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate
SMILESCOC(=O)CC1(C(C)C)OCCO1
InChIInChI=1S/C9H16O4/c1-7(2)9(6-8(10)11-3)12-4-5-13-9/h7H,4-6H2,1-3H3
InChIKeyGNMSAMCREUUZEE-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds3

About methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate

methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate (PubChem CID 13085712) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate
PubChem CID13085712
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate
SMILESCOC(=O)CC1(C(C)C)OCCO1
InChIInChI=1S/C9H16O4/c1-7(2)9(6-8(10)11-3)12-4-5-13-9/h7H,4-6H2,1-3H3
InChIKeyGNMSAMCREUUZEE-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate (CID 13085712) is methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate is COC(=O)CC1(C(C)C)OCCO1.
What is the InChIKey of methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate?
The InChIKey is GNMSAMCREUUZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(2)9(6-8(10)11-3)12-4-5-13-9/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate?
methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate has a molecular weight of 188.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 13085712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).