bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate

C22H28O10 — CID 154621402

IUPACbis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate
SMILESCC1(C)OC(=O)O/C1=C/CCOC(=O)C/C=C/CC(=O)OCC/C=C1/OC(=O)OC1(C)C
InChIInChI=1S/C22H28O10/c1-21(2)15(29-19(25)31-21)9-7-13-27-17(23)11-5-6-12-18(24)28-14-8-10-16-22(3,4)32-20(26)30-16/h5-6,9-10H,7-8,11-14H2,1-4H3/b6-5+,15-9+,16-10+
InChIKeyMINXVMZIBMOIDK-UQBUUWLASA-N
MW452.46 g/mol
LogP3.85
Rot. Bonds10

About bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate

bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate (PubChem CID 154621402) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate.

Molecular Properties

Compound Namebis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate
PubChem CID154621402
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Namebis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate
SMILESCC1(C)OC(=O)O/C1=C/CCOC(=O)C/C=C/CC(=O)OCC/C=C1/OC(=O)OC1(C)C
InChIInChI=1S/C22H28O10/c1-21(2)15(29-19(25)31-21)9-7-13-27-17(23)11-5-6-12-18(24)28-14-8-10-16-22(3,4)32-20(26)30-16/h5-6,9-10H,7-8,11-14H2,1-4H3/b6-5+,15-9+,16-10+
InChIKeyMINXVMZIBMOIDK-UQBUUWLASA-N
XLogP3.85
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate?
The IUPAC name of bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate (CID 154621402) is bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate.
What is the SMILES notation for bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate?
The canonical SMILES for bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate is CC1(C)OC(=O)O/C1=C/CCOC(=O)C/C=C/CC(=O)OCC/C=C1/OC(=O)OC1(C)C.
What is the InChIKey of bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate?
The InChIKey is MINXVMZIBMOIDK-UQBUUWLASA-N. The full InChI is InChI=1S/C22H28O10/c1-21(2)15(29-19(25)31-21)9-7-13-27-17(23)11-5-6-12-18(24)28-14-8-10-16-22(3,4)32-20(26)30-16/h5-6,9-10H,7-8,11-14H2,1-4H3/b6-5+,15-9+,16-10+.
What are the key properties of bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate?
bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate has a molecular weight of 452.46 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] (E)-hex-3-enedioate is sourced from PubChem (CID 154621402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).