[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate

C17H30O4 — CID 89025244

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-17(9,15(3,4)5)14(19)20-11-13(18)21-16(6,7)8/h10H,11H2,1-9H3
InChIKeyVJUAWQHWTMRFSM-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.89
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate (PubChem CID 89025244) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
PubChem CID89025244
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OCC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-17(9,15(3,4)5)14(19)20-11-13(18)21-16(6,7)8/h10H,11H2,1-9H3
InChIKeyVJUAWQHWTMRFSM-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate (CID 89025244) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate is CC(C)=CC(C)(C(=O)OCC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The InChIKey is VJUAWQHWTMRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)10-17(9,15(3,4)5)14(19)20-11-13(18)21-16(6,7)8/h10H,11H2,1-9H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 89025244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).