dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate

C12H10O4 — CID 15851507

IUPACdimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate
SMILESCOC(=O)/C=C/C#CC#C/C=C/C(=O)OC
InChIInChI=1S/C12H10O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H,1-2H3/b9-7+,10-8+
InChIKeyVFFGIPFZEMUIIP-FIFLTTCUSA-N
MW218.21 g/mol
LogP0.45
Rot. Bonds2

About dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate

dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate (PubChem CID 15851507) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate.

Molecular Properties

Compound Namedimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate
PubChem CID15851507
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namedimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate
SMILESCOC(=O)/C=C/C#CC#C/C=C/C(=O)OC
InChIInChI=1S/C12H10O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H,1-2H3/b9-7+,10-8+
InChIKeyVFFGIPFZEMUIIP-FIFLTTCUSA-N
XLogP0.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate?
The IUPAC name of dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate (CID 15851507) is dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate.
What is the SMILES notation for dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate?
The canonical SMILES for dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate is COC(=O)/C=C/C#CC#C/C=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate?
The InChIKey is VFFGIPFZEMUIIP-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H10O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h7-10H,1-2H3/b9-7+,10-8+.
What are the key properties of dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate?
dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate has a molecular weight of 218.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,8E)-deca-2,8-dien-4,6-diynedioate is sourced from PubChem (CID 15851507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).