3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate

C13H20O7 — CID 56850773

IUPAC3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate
SMILESCCOC(=O)OC/C(C)=C/CCOC(=O)CC(=O)OC
InChIInChI=1S/C13H20O7/c1-4-18-13(16)20-9-10(2)6-5-7-19-12(15)8-11(14)17-3/h6H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyIPIGIRBFQCTHHP-UXBLZVDNSA-N
MW288.30 g/mol
LogP1.60
Rot. Bonds8

About 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate

3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate (PubChem CID 56850773) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate
PubChem CID56850773
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate
SMILESCCOC(=O)OC/C(C)=C/CCOC(=O)CC(=O)OC
InChIInChI=1S/C13H20O7/c1-4-18-13(16)20-9-10(2)6-5-7-19-12(15)8-11(14)17-3/h6H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyIPIGIRBFQCTHHP-UXBLZVDNSA-N
XLogP1.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 2-[(E,3S)-3-acetyloxybut-1-enyl]-2-methylpropanedioate
CID 101109047
3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
CID 56850898
3-O-[(E)-4-(acetyloxymethyl)hex-3-enyl] 1-O-methyl propanedioate
CID 56851026
3-(3-Ethylpent-2-enoxy)-3-oxopropanoic acid
CID 53433055
Bis(3,7-dimethylocta-2,6-dienyl) propanedioate
CID 54391345
bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate
CID 57454963
bis(prop-2-enyl) 2-[(E)-prop-1-enyl]propanedioate
CID 88387286
3-O-(cyclohepta-1,3,6-trien-1-ylmethyl) 1-O-methyl propanedioate
CID 129110532
Bis(4-methylpent-3-enyl) propanedioate
CID 139797533
Bis(pent-2-enyl) propanedioate
CID 139797535
Ethyl 3,5,5-triethoxypent-3-enoate
CID 139916219
Bis(prop-2-enyl) 2-methyl-2-prop-1-enylpropanedioate
CID 140996054

Frequently Asked Questions

What is the IUPAC name of 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate (CID 56850773) is 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate is CCOC(=O)OC/C(C)=C/CCOC(=O)CC(=O)OC.
What is the InChIKey of 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate?
The InChIKey is IPIGIRBFQCTHHP-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H20O7/c1-4-18-13(16)20-9-10(2)6-5-7-19-12(15)8-11(14)17-3/h6H,4-5,7-9H2,1-3H3/b10-6+.
What are the key properties of 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate?
3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate has a molecular weight of 288.30 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(E)-5-ethoxycarbonyloxy-4-methylpent-3-enyl] 1-O-methyl propanedioate is sourced from PubChem (CID 56850773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).