tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate

C13H22O4 — CID 45258311

IUPACtert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13/h6,10H,1,7-9H2,2-5H3
InChIKeyYGZUIZHBDZUOTN-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate

tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate (PubChem CID 45258311) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
PubChem CID45258311
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1
InChIInChI=1S/C13H22O4/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13/h6,10H,1,7-9H2,2-5H3
InChIKeyYGZUIZHBDZUOTN-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
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 tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The IUPAC name of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate (CID 45258311) is tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate is C=CCC(C(=O)OC(C)(C)C)C1(C)OCCO1.
What is the InChIKey of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
The InChIKey is YGZUIZHBDZUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-10(11(14)17-12(2,3)4)13(5)15-8-9-16-13/h6,10H,1,7-9H2,2-5H3.
What are the key properties of tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate?
tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate is sourced from PubChem (CID 45258311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).