3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate

C11H16O6 — CID 56850769

IUPAC3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC/C=C/COC(C)=O
InChIInChI=1S/C11H16O6/c1-9(12)16-6-4-3-5-7-17-11(14)8-10(13)15-2/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyUMGNYHQVZPUMMM-ONEGZZNKSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds7

About 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate

3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate (PubChem CID 56850769) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
PubChem CID56850769
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCC/C=C/COC(C)=O
InChIInChI=1S/C11H16O6/c1-9(12)16-6-4-3-5-7-17-11(14)8-10(13)15-2/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyUMGNYHQVZPUMMM-ONEGZZNKSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-acetyloxyhex-3-enoate
CID 76641909
bis(hex-3-enyl) propanedioate
CID 54313444
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
6-acetyloxyhex-4-enoic acid
CID 54335921
pent-3-enyl 3-oxobutanoate
CID 54469402
7-oxooct-2-enyl acetate
CID 71362074
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
CID 14965794
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
4-hydroxybut-2-enyl acetate
CID 54073989
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048

Frequently Asked Questions

What is the IUPAC name of 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate (CID 56850769) is 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCC/C=C/COC(C)=O.
What is the InChIKey of 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate?
The InChIKey is UMGNYHQVZPUMMM-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16O6/c1-9(12)16-6-4-3-5-7-17-11(14)8-10(13)15-2/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate?
3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate is sourced from PubChem (CID 56850769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).