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

C13H20O7 — CID 11822315

IUPACdimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O7/c1-17-11(14)10(12(15)18-2)8-6-4-5-7-9-20-13(16)19-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyBDIAFJISVBFNFM-FNORWQNLSA-N
MW288.30 g/mol
LogP1.46
Rot. Bonds8

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

dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate (PubChem CID 11822315) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
PubChem CID11822315
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namedimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O7/c1-17-11(14)10(12(15)18-2)8-6-4-5-7-9-20-13(16)19-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyBDIAFJISVBFNFM-FNORWQNLSA-N
XLogP1.46
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 ≤ 51.46
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

diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
CID 11220370
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
CID 16656103
dimethyl 2-[(Z)-non-4-enyl]propanedioate
CID 102409806
dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 135022397
5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 135084382
cis-7-Carbomethoxy-2-octenedioic acid, dimethyl ester
CID 6425180
trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate
CID 6425182
methyl (E)-8-methoxy-2-methyloct-6-enoate
CID 14178181
trimethyl (E)-oct-3-ene-1,1,8-tricarboxylate
CID 21312630
Methyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 21750456
Methyl 8-methoxy-2-methyloct-6-enoate
CID 53922103

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate (CID 11822315) is dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate is COC(=O)OC/C=C/CCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate?
The InChIKey is BDIAFJISVBFNFM-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20O7/c1-17-11(14)10(12(15)18-2)8-6-4-5-7-9-20-13(16)19-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate has a molecular weight of 288.30 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate is sourced from PubChem (CID 11822315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).