bis(2,2-dimethoxypent-4-enyl) propanedioate

C17H28O8 — CID 57069353

IUPACbis(2,2-dimethoxypent-4-enyl) propanedioate
SMILESC=CCC(COC(=O)CC(=O)OCC(CC=C)(OC)OC)(OC)OC
InChIInChI=1S/C17H28O8/c1-7-9-16(20-3,21-4)12-24-14(18)11-15(19)25-13-17(22-5,23-6)10-8-2/h7-8H,1-2,9-13H2,3-6H3
InChIKeyPFOMJQXFAZZZNT-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.59
Rot. Bonds14

About bis(2,2-dimethoxypent-4-enyl) propanedioate

bis(2,2-dimethoxypent-4-enyl) propanedioate (PubChem CID 57069353) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is bis(2,2-dimethoxypent-4-enyl) propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethoxypent-4-enyl) propanedioate
PubChem CID57069353
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namebis(2,2-dimethoxypent-4-enyl) propanedioate
SMILESC=CCC(COC(=O)CC(=O)OCC(CC=C)(OC)OC)(OC)OC
InChIInChI=1S/C17H28O8/c1-7-9-16(20-3,21-4)12-24-14(18)11-15(19)25-13-17(22-5,23-6)10-8-2/h7-8H,1-2,9-13H2,3-6H3
InChIKeyPFOMJQXFAZZZNT-UHFFFAOYSA-N
XLogP1.59
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethoxypent-4-enyl) propanedioate?
The IUPAC name of bis(2,2-dimethoxypent-4-enyl) propanedioate (CID 57069353) is bis(2,2-dimethoxypent-4-enyl) propanedioate.
What is the SMILES notation for bis(2,2-dimethoxypent-4-enyl) propanedioate?
The canonical SMILES for bis(2,2-dimethoxypent-4-enyl) propanedioate is C=CCC(COC(=O)CC(=O)OCC(CC=C)(OC)OC)(OC)OC.
What is the InChIKey of bis(2,2-dimethoxypent-4-enyl) propanedioate?
The InChIKey is PFOMJQXFAZZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-7-9-16(20-3,21-4)12-24-14(18)11-15(19)25-13-17(22-5,23-6)10-8-2/h7-8H,1-2,9-13H2,3-6H3.
What are the key properties of bis(2,2-dimethoxypent-4-enyl) propanedioate?
bis(2,2-dimethoxypent-4-enyl) propanedioate has a molecular weight of 360.40 g/mol, XLogP of 1.59, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethoxypent-4-enyl) propanedioate is sourced from PubChem (CID 57069353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).