[(E)-4,5,5-triethoxypent-3-enyl] acetate

C13H24O5 — CID 44604901

IUPAC[(E)-4,5,5-triethoxypent-3-enyl] acetate
SMILESCCO/C(=C/CCOC(C)=O)C(OCC)OCC
InChIInChI=1S/C13H24O5/c1-5-15-12(9-8-10-18-11(4)14)13(16-6-2)17-7-3/h9,13H,5-8,10H2,1-4H3/b12-9+
InChIKeyQURHCRSYROEHBX-FMIVXFBMSA-N
MW260.33 g/mol
LogP2.26
Rot. Bonds10

About [(E)-4,5,5-triethoxypent-3-enyl] acetate

[(E)-4,5,5-triethoxypent-3-enyl] acetate (PubChem CID 44604901) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(E)-4,5,5-triethoxypent-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4,5,5-triethoxypent-3-enyl] acetate
PubChem CID44604901
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[(E)-4,5,5-triethoxypent-3-enyl] acetate
SMILESCCO/C(=C/CCOC(C)=O)C(OCC)OCC
InChIInChI=1S/C13H24O5/c1-5-15-12(9-8-10-18-11(4)14)13(16-6-2)17-7-3/h9,13H,5-8,10H2,1-4H3/b12-9+
InChIKeyQURHCRSYROEHBX-FMIVXFBMSA-N
XLogP2.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
beta-D-erythro-Hex-2-enopyranose, 3-deoxy-, 1,2,4,6-tetraacetate
CID 102060350
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555
Tetra-O-acetyl-3-deoxy-alpha-D-erythro-hex-2-enopyranose
CID 22215369
[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate
CID 58492893

Frequently Asked Questions

What is the IUPAC name of [(E)-4,5,5-triethoxypent-3-enyl] acetate?
The IUPAC name of [(E)-4,5,5-triethoxypent-3-enyl] acetate (CID 44604901) is [(E)-4,5,5-triethoxypent-3-enyl] acetate.
What is the SMILES notation for [(E)-4,5,5-triethoxypent-3-enyl] acetate?
The canonical SMILES for [(E)-4,5,5-triethoxypent-3-enyl] acetate is CCO/C(=C/CCOC(C)=O)C(OCC)OCC.
What is the InChIKey of [(E)-4,5,5-triethoxypent-3-enyl] acetate?
The InChIKey is QURHCRSYROEHBX-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-15-12(9-8-10-18-11(4)14)13(16-6-2)17-7-3/h9,13H,5-8,10H2,1-4H3/b12-9+.
What are the key properties of [(E)-4,5,5-triethoxypent-3-enyl] acetate?
[(E)-4,5,5-triethoxypent-3-enyl] acetate has a molecular weight of 260.33 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,5,5-triethoxypent-3-enyl] acetate is sourced from PubChem (CID 44604901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).