(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate

C12H20O3 — CID 167242302

IUPAC(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CC(C(C)C)O1
InChIInChI=1S/C12H20O3/c1-5-11(13)15-12-7-9(4)6-10(14-12)8(2)3/h5,8-10,12H,1,6-7H2,2-4H3
InChIKeyIJSQIKWWLSKFEZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.51
Rot. Bonds3

About (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate

(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate (PubChem CID 167242302) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate
PubChem CID167242302
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CC(C(C)C)O1
InChIInChI=1S/C12H20O3/c1-5-11(13)15-12-7-9(4)6-10(14-12)8(2)3/h5,8-10,12H,1,6-7H2,2-4H3
InChIKeyIJSQIKWWLSKFEZ-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate?
The IUPAC name of (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate (CID 167242302) is (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate.
What is the SMILES notation for (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate?
The canonical SMILES for (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate is C=CC(=O)OC1CC(C)CC(C(C)C)O1.
What is the InChIKey of (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate?
The InChIKey is IJSQIKWWLSKFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-11(13)15-12-7-9(4)6-10(14-12)8(2)3/h5,8-10,12H,1,6-7H2,2-4H3.
What are the key properties of (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate?
(4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-propan-2-yloxan-2-yl) prop-2-enoate is sourced from PubChem (CID 167242302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).