[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate

C12H20O3 — CID 123824862

IUPAC[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate
SMILESC=CC(C)CC1C(C)OCC1OC(C)=O
InChIInChI=1S/C12H20O3/c1-5-8(2)6-11-9(3)14-7-12(11)15-10(4)13/h5,8-9,11-12H,1,6-7H2,2-4H3
InChIKeyGWIFSAYIVNUZTR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.17
Rot. Bonds4

About [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate

[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate (PubChem CID 123824862) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate
PubChem CID123824862
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate
SMILESC=CC(C)CC1C(C)OCC1OC(C)=O
InChIInChI=1S/C12H20O3/c1-5-8(2)6-11-9(3)14-7-12(11)15-10(4)13/h5,8-9,11-12H,1,6-7H2,2-4H3
InChIKeyGWIFSAYIVNUZTR-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate?
The IUPAC name of [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate (CID 123824862) is [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate.
What is the SMILES notation for [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate?
The canonical SMILES for [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate is C=CC(C)CC1C(C)OCC1OC(C)=O.
What is the InChIKey of [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate?
The InChIKey is GWIFSAYIVNUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-8(2)6-11-9(3)14-7-12(11)15-10(4)13/h5,8-9,11-12H,1,6-7H2,2-4H3.
What are the key properties of [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate?
[5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(2-methylbut-3-enyl)oxolan-3-yl] acetate is sourced from PubChem (CID 123824862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).