(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate

C12H20O3 — CID 118375028

IUPAC(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate
SMILESC=CCC1OC(CC)C(C)C1OC(C)=O
InChIInChI=1S/C12H20O3/c1-5-7-11-12(14-9(4)13)8(3)10(6-2)15-11/h5,8,10-12H,1,6-7H2,2-4H3
InChIKeyBESKJTSTBFZCTC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate

(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate (PubChem CID 118375028) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate.

Molecular Properties

Compound Name(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate
PubChem CID118375028
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate
SMILESC=CCC1OC(CC)C(C)C1OC(C)=O
InChIInChI=1S/C12H20O3/c1-5-7-11-12(14-9(4)13)8(3)10(6-2)15-11/h5,8,10-12H,1,6-7H2,2-4H3
InChIKeyBESKJTSTBFZCTC-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate?
The IUPAC name of (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate (CID 118375028) is (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate.
What is the SMILES notation for (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate?
The canonical SMILES for (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate is C=CCC1OC(CC)C(C)C1OC(C)=O.
What is the InChIKey of (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate?
The InChIKey is BESKJTSTBFZCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-11-12(14-9(4)13)8(3)10(6-2)15-11/h5,8,10-12H,1,6-7H2,2-4H3.
What are the key properties of (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate?
(5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methyl-2-prop-2-enyloxolan-3-yl) acetate is sourced from PubChem (CID 118375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).