4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate

C11H16O4 — CID 67653771

IUPAC4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate
SMILESCC(=O)OCCC=CC1=COC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-9(12)13-7-5-4-6-10-8-14-11(2,3)15-10/h4,6,8H,5,7H2,1-3H3
InChIKeySNJINLSDBSFWDD-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.12
Rot. Bonds4

About 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate

4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate (PubChem CID 67653771) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate
PubChem CID67653771
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate
SMILESCC(=O)OCCC=CC1=COC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-9(12)13-7-5-4-6-10-8-14-11(2,3)15-10/h4,6,8H,5,7H2,1-3H3
InChIKeySNJINLSDBSFWDD-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate (CID 67653771) is 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate is CC(=O)OCCC=CC1=COC(C)(C)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate?
The InChIKey is SNJINLSDBSFWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-9(12)13-7-5-4-6-10-8-14-11(2,3)15-10/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate?
4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate has a molecular weight of 212.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate is sourced from PubChem (CID 67653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).