dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate

C15H22O7 — CID 10686708

IUPACdimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C/COC(=O)OCC)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-5-21-15(18)22-9-7-6-8-11(2)10-12(13(16)19-3)14(17)20-4/h6-7,12H,2,5,8-10H2,1,3-4H3/b7-6+
InChIKeyMWPCTUMRVQMLEN-VOTSOKGWSA-N
MW314.33 g/mol
LogP2.01
Rot. Bonds9

About dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate

dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate (PubChem CID 10686708) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
PubChem CID10686708
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namedimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C/COC(=O)OCC)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-5-21-15(18)22-9-7-6-8-11(2)10-12(13(16)19-3)14(17)20-4/h6-7,12H,2,5,8-10H2,1,3-4H3/b7-6+
InChIKeyMWPCTUMRVQMLEN-VOTSOKGWSA-N
XLogP2.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate (CID 10686708) is dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate is C=C(C/C=C/COC(=O)OCC)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate?
The InChIKey is MWPCTUMRVQMLEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O7/c1-5-21-15(18)22-9-7-6-8-11(2)10-12(13(16)19-3)14(17)20-4/h6-7,12H,2,5,8-10H2,1,3-4H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate has a molecular weight of 314.33 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate is sourced from PubChem (CID 10686708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).