dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate

C12H20O4 — CID 102122233

IUPACdimethyl 2-[(E)-hept-4-en-3-yl]propanedioate
SMILESCC/C=C/C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyZGYYFVWTPMLVET-BQYQJAHWSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate

dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate (PubChem CID 102122233) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-hept-4-en-3-yl]propanedioate
PubChem CID102122233
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-[(E)-hept-4-en-3-yl]propanedioate
SMILESCC/C=C/C(CC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyZGYYFVWTPMLVET-BQYQJAHWSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-hept-4-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate (CID 102122233) is dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate is CC/C=C/C(CC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate?
The InChIKey is ZGYYFVWTPMLVET-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-8-9(6-2)10(11(13)15-3)12(14)16-4/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate?
dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-hept-4-en-3-yl]propanedioate is sourced from PubChem (CID 102122233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).