1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate

C12H22O3 — CID 91698187

IUPAC1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-9(2)11(13)15-10(3)8-14-12(4,5)6/h7,10H,8H2,1-6H3/b9-7+
InChIKeyCCPJODRHMBYCQP-VQHVLOKHSA-N
MW214.30 g/mol
LogP2.70
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate

1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate (PubChem CID 91698187) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
PubChem CID91698187
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-9(2)11(13)15-10(3)8-14-12(4,5)6/h7,10H,8H2,1-6H3/b9-7+
InChIKeyCCPJODRHMBYCQP-VQHVLOKHSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate (CID 91698187) is 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate?
The InChIKey is CCPJODRHMBYCQP-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-9(2)11(13)15-10(3)8-14-12(4,5)6/h7,10H,8H2,1-6H3/b9-7+.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate?
1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).