[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate

C12H18O4 — CID 10977181

IUPAC[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C2(C)OCCO2)CCC1
InChIInChI=1S/C12H18O4/c1-9(13)16-11-5-3-4-10(8-11)12(2)14-6-7-15-12/h8,11H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyZQJVIWROMAVGAR-LLVKDONJSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds2

About [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate

[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate (PubChem CID 10977181) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
PubChem CID10977181
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C2(C)OCCO2)CCC1
InChIInChI=1S/C12H18O4/c1-9(13)16-11-5-3-4-10(8-11)12(2)14-6-7-15-12/h8,11H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyZQJVIWROMAVGAR-LLVKDONJSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
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

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
7-Methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 11137430
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14802795
[2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
CID 13481363
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
[(2S,3S,4S)-4-acetyloxy-9-ethenyl-2-methyl-1,6-dioxaspiro[4.4]non-8-en-3-yl] acetate
CID 134858590
[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate
CID 134858630
[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134904811

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate (CID 10977181) is [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C2(C)OCCO2)CCC1.
What is the InChIKey of [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate?
The InChIKey is ZQJVIWROMAVGAR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)16-11-5-3-4-10(8-11)12(2)14-6-7-15-12/h8,11H,3-7H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate?
[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10977181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).