tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate

C13H22O4 — CID 23584752

IUPACtert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
SMILESC=CCCC1(CC(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C13H22O4/c1-5-6-7-13(15-8-9-16-13)10-11(14)17-12(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyRWXJTLXSJQGRQY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate

tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate (PubChem CID 23584752) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
PubChem CID23584752
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
SMILESC=CCCC1(CC(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C13H22O4/c1-5-6-7-13(15-8-9-16-13)10-11(14)17-12(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyRWXJTLXSJQGRQY-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
2-(2-But-3-enyl-1,3-dioxolan-2-yl)acetic acid
CID 14545748
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)hex-5-enoate
CID 13899462
Tert-butyl 2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enoate
CID 45258311
Methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
CID 70554501
Ethyl 2-[2-(2-methylbut-3-enyl)-1,3-dioxolan-2-yl]acetate
CID 174432248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate (CID 23584752) is tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate is C=CCCC1(CC(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate?
The InChIKey is RWXJTLXSJQGRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-13(15-8-9-16-13)10-11(14)17-12(2,3)4/h5H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate?
tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 23584752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).