1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate

C13H22O5 — CID 89359798

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-8(2)9(3)11(14)16-10(4)17-12(15)18-13(5,6)7/h10H,1-7H3
InChIKeyULFFBLRAFNDHFY-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.18
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate

1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate (PubChem CID 89359798) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate
PubChem CID89359798
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(C)OC(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-8(2)9(3)11(14)16-10(4)17-12(15)18-13(5,6)7/h10H,1-7H3
InChIKeyULFFBLRAFNDHFY-UHFFFAOYSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-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)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate (CID 89359798) is 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OC(C)OC(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate?
The InChIKey is ULFFBLRAFNDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-8(2)9(3)11(14)16-10(4)17-12(15)18-13(5,6)7/h10H,1-7H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate?
1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate has a molecular weight of 258.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 89359798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).