[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate

C12H20O4 — CID 134986149

IUPAC[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate
SMILESCCC/C=C\[C@@H]1O[C@H](C)O[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-11-12(8-14-9(2)13)16-10(3)15-11/h6-7,10-12H,4-5,8H2,1-3H3/b7-6-/t10-,11-,12+/m0/s1
InChIKeyFPEJVHCFHHLSHM-IWCARMMRSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate

[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 134986149) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate
PubChem CID134986149
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate
SMILESCCC/C=C\[C@@H]1O[C@H](C)O[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-11-12(8-14-9(2)13)16-10(3)15-11/h6-7,10-12H,4-5,8H2,1-3H3/b7-6-/t10-,11-,12+/m0/s1
InChIKeyFPEJVHCFHHLSHM-IWCARMMRSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
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)-4-methyl-2-(pent-1-enyl)-1,3-dioxolane
CID 5370364
(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
4-Methyl-2-(1-penten-1-yl)-1,3-dioxolane
CID 574707
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate (CID 134986149) is [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate is CCC/C=C\[C@@H]1O[C@H](C)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is FPEJVHCFHHLSHM-IWCARMMRSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-11-12(8-14-9(2)13)16-10(3)15-11/h6-7,10-12H,4-5,8H2,1-3H3/b7-6-/t10-,11-,12+/m0/s1.
What are the key properties of [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate?
[(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-2-methyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 134986149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).