dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate

C22H22O4 — CID 10405604

IUPACdimethyl (2E,5E)-2,5-dibenzylidenehexanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)CC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C22H22O4/c1-25-21(23)19(15-17-9-5-3-6-10-17)13-14-20(22(24)26-2)16-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/b19-15+,20-16+
InChIKeyWMSITADSAOJESF-MXWIWYRXSA-N
MW350.41 g/mol
LogP4.28
Rot. Bonds7

About dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate

dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate (PubChem CID 10405604) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate.

Molecular Properties

Compound Namedimethyl (2E,5E)-2,5-dibenzylidenehexanedioate
PubChem CID10405604
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedimethyl (2E,5E)-2,5-dibenzylidenehexanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)CC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C22H22O4/c1-25-21(23)19(15-17-9-5-3-6-10-17)13-14-20(22(24)26-2)16-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/b19-15+,20-16+
InChIKeyWMSITADSAOJESF-MXWIWYRXSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate?
The IUPAC name of dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate (CID 10405604) is dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate.
What is the SMILES notation for dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate?
The canonical SMILES for dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate is COC(=O)/C(=C/c1ccccc1)CC/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate?
The InChIKey is WMSITADSAOJESF-MXWIWYRXSA-N. The full InChI is InChI=1S/C22H22O4/c1-25-21(23)19(15-17-9-5-3-6-10-17)13-14-20(22(24)26-2)16-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/b19-15+,20-16+.
What are the key properties of dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate?
dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate has a molecular weight of 350.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,5E)-2,5-dibenzylidenehexanedioate is sourced from PubChem (CID 10405604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).