bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate

C16H20O4 — CID 70504530

IUPACbis(cyclopenta-1,3-diene);dimethyl but-2-enedioate
SMILESC1=CCC=C1.C1=CCC=C1.COC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4.2C5H6/c1-9-5(7)3-4-6(8)10-2;2*1-2-4-5-3-1/h3-4H,1-2H3;2*1-4H,5H2
InChIKeyIXEWZGITNSDSLN-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.89
Rot. Bonds2

About bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate

bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate (PubChem CID 70504530) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);dimethyl but-2-enedioate
PubChem CID70504530
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namebis(cyclopenta-1,3-diene);dimethyl but-2-enedioate
SMILESC1=CCC=C1.C1=CCC=C1.COC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4.2C5H6/c1-9-5(7)3-4-6(8)10-2;2*1-2-4-5-3-1/h3-4H,1-2H3;2*1-4H,5H2
InChIKeyIXEWZGITNSDSLN-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.89
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 bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate?
The IUPAC name of bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate (CID 70504530) is bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate.
What is the SMILES notation for bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate?
The canonical SMILES for bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate is C1=CCC=C1.C1=CCC=C1.COC(=O)C=CC(=O)OC.
What is the InChIKey of bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate?
The InChIKey is IXEWZGITNSDSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.2C5H6/c1-9-5(7)3-4-6(8)10-2;2*1-2-4-5-3-1/h3-4H,1-2H3;2*1-4H,5H2.
What are the key properties of bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate?
bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate has a molecular weight of 276.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);dimethyl but-2-enedioate is sourced from PubChem (CID 70504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).