ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate

C23H36O4 — CID 10248976

IUPACditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(CC/C=C/C=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36O4/c1-9-11-13-15-17-23(18-16-14-12-10-2,19(24)26-21(3,4)5)20(25)27-22(6,7)8/h9-14H,1-2,15-18H2,3-8H3/b13-11+,14-12+
InChIKeyYVVWXINHMDOZMJ-PHEQNACWSA-N
MW376.54 g/mol
LogP5.70
Rot. Bonds10

About ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate

ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate (PubChem CID 10248976) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate
PubChem CID10248976
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(CC/C=C/C=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36O4/c1-9-11-13-15-17-23(18-16-14-12-10-2,19(24)26-21(3,4)5)20(25)27-22(6,7)8/h9-14H,1-2,15-18H2,3-8H3/b13-11+,14-12+
InChIKeyYVVWXINHMDOZMJ-PHEQNACWSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate?
The IUPAC name of ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate (CID 10248976) is ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate.
What is the SMILES notation for ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate?
The canonical SMILES for ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate is C=C/C=C/CCC(CC/C=C/C=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate?
The InChIKey is YVVWXINHMDOZMJ-PHEQNACWSA-N. The full InChI is InChI=1S/C23H36O4/c1-9-11-13-15-17-23(18-16-14-12-10-2,19(24)26-21(3,4)5)20(25)27-22(6,7)8/h9-14H,1-2,15-18H2,3-8H3/b13-11+,14-12+.
What are the key properties of ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate?
ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate is sourced from PubChem (CID 10248976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).