dimethyl (E)-dec-2-enedioate

C12H20O4 — CID 5463644

IUPACdimethyl (E)-dec-2-enedioate
SMILESCOC(=O)/C=C/CCCCCCC(=O)OC
InChIInChI=1S/C12H20O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyWPHNPMDKEMPBAL-VQHVLOKHSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About dimethyl (E)-dec-2-enedioate

dimethyl (E)-dec-2-enedioate (PubChem CID 5463644) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl (E)-dec-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-dec-2-enedioate
PubChem CID5463644
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl (E)-dec-2-enedioate
SMILESCOC(=O)/C=C/CCCCCCC(=O)OC
InChIInChI=1S/C12H20O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyWPHNPMDKEMPBAL-VQHVLOKHSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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)-dec-2-enedioate?
The IUPAC name of dimethyl (E)-dec-2-enedioate (CID 5463644) is dimethyl (E)-dec-2-enedioate.
What is the SMILES notation for dimethyl (E)-dec-2-enedioate?
The canonical SMILES for dimethyl (E)-dec-2-enedioate is COC(=O)/C=C/CCCCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-dec-2-enedioate?
The InChIKey is WPHNPMDKEMPBAL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+.
What are the key properties of dimethyl (E)-dec-2-enedioate?
dimethyl (E)-dec-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-dec-2-enedioate is sourced from PubChem (CID 5463644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).