dimethyl (E)-oct-2-enedioate

C10H16O4 — CID 6429594

IUPACdimethyl (E)-oct-2-enedioate
SMILESCOC(=O)/C=C/CCCCC(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyRXTQXZGGNMYXAQ-FNORWQNLSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About dimethyl (E)-oct-2-enedioate

dimethyl (E)-oct-2-enedioate (PubChem CID 6429594) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl (E)-oct-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-oct-2-enedioate
PubChem CID6429594
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl (E)-oct-2-enedioate
SMILESCOC(=O)/C=C/CCCCC(=O)OC
InChIInChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyRXTQXZGGNMYXAQ-FNORWQNLSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-oct-2-enedioate?
The IUPAC name of dimethyl (E)-oct-2-enedioate (CID 6429594) is dimethyl (E)-oct-2-enedioate.
What is the SMILES notation for dimethyl (E)-oct-2-enedioate?
The canonical SMILES for dimethyl (E)-oct-2-enedioate is COC(=O)/C=C/CCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-oct-2-enedioate?
The InChIKey is RXTQXZGGNMYXAQ-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+.
What are the key properties of dimethyl (E)-oct-2-enedioate?
dimethyl (E)-oct-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-oct-2-enedioate is sourced from PubChem (CID 6429594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).