[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate

C12H18O4 — CID 11020586

IUPAC[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-8(5-6-15-9(2)13)10-7-11(14)12(3,4)16-10/h5,10H,6-7H2,1-4H3/b8-5+
InChIKeyCAIFJHYJMSNKQD-VMPITWQZSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds3

About [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate

[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate (PubChem CID 11020586) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate
PubChem CID11020586
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C1CC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-8(5-6-15-9(2)13)10-7-11(14)12(3,4)16-10/h5,10H,6-7H2,1-4H3/b8-5+
InChIKeyCAIFJHYJMSNKQD-VMPITWQZSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
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

[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide
CID 136658530
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 11704751
3-methylbut-2-enyl acetate
CID 87304509
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
acetic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 70194040
5-hydroxy-2,2-dimethyloxolan-3-one
CID 53438929
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate
CID 6429052

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate?
The IUPAC name of [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate (CID 11020586) is [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate?
The canonical SMILES for [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate is CC(=O)OC/C=C(\C)C1CC(=O)C(C)(C)O1.
What is the InChIKey of [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate?
The InChIKey is CAIFJHYJMSNKQD-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(5-6-15-9(2)13)10-7-11(14)12(3,4)16-10/h5,10H,6-7H2,1-4H3/b8-5+.
What are the key properties of [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate?
[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate is sourced from PubChem (CID 11020586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).