(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate

C11H16O4 — CID 174429009

IUPAC(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate
SMILESCC(C)=C=CC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-8(2)6-7-9(12)14-10(13)15-11(3,4)5/h7H,1-5H3
InChIKeyZMVAGSMBCFSWII-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.59
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate

(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate (PubChem CID 174429009) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate
PubChem CID174429009
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate
SMILESCC(C)=C=CC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-8(2)6-7-9(12)14-10(13)15-11(3,4)5/h7H,1-5H3
InChIKeyZMVAGSMBCFSWII-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate (CID 174429009) is (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate is CC(C)=C=CC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate?
The InChIKey is ZMVAGSMBCFSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)6-7-9(12)14-10(13)15-11(3,4)5/h7H,1-5H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate?
(2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate has a molecular weight of 212.24 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate is sourced from PubChem (CID 174429009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).