[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate

C14H22O4 — CID 134874904

IUPAC[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H]1C[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-5-6-12(17-9(2)15)10-7-11(10)13-8-16-14(3,4)18-13/h5,10-13H,1,6-8H2,2-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyJWUPUZLBIOPZEH-PFGBXZAXSA-N
MW254.33 g/mol
LogP2.28
Rot. Bonds5

About [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate

[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate (PubChem CID 134874904) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate
PubChem CID134874904
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H]1C[C@H]1C1COC(C)(C)O1
InChIInChI=1S/C14H22O4/c1-5-6-12(17-9(2)15)10-7-11(10)13-8-16-14(3,4)18-13/h5,10-13H,1,6-8H2,2-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyJWUPUZLBIOPZEH-PFGBXZAXSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
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 [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate?
The IUPAC name of [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate (CID 134874904) is [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)[C@@H]1C[C@H]1C1COC(C)(C)O1.
What is the InChIKey of [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate?
The InChIKey is JWUPUZLBIOPZEH-PFGBXZAXSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-6-12(17-9(2)15)10-7-11(10)13-8-16-14(3,4)18-13/h5,10-13H,1,6-8H2,2-4H3/t10-,11-,12-,13?/m1/s1.
What are the key properties of [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate?
[(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2R)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]but-3-enyl] acetate is sourced from PubChem (CID 134874904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).