(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal

C11H10O — CID 13168705

IUPAC(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal
SMILESO=C/C=C/C=C1\C=CC2C=CC12
InChIInChI=1S/C11H10O/c12-8-2-1-3-9-4-5-10-6-7-11(9)10/h1-8,10-11H/b2-1+,9-3+
InChIKeyUEZHBYUOTODFPG-RJTULKDBSA-N
MW158.20 g/mol
LogP2.04
Rot. Bonds2

About (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal

(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal (PubChem CID 13168705) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal.

Molecular Properties

Compound Name(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal
PubChem CID13168705
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal
SMILESO=C/C=C/C=C1\C=CC2C=CC12
InChIInChI=1S/C11H10O/c12-8-2-1-3-9-4-5-10-6-7-11(9)10/h1-8,10-11H/b2-1+,9-3+
InChIKeyUEZHBYUOTODFPG-RJTULKDBSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal?
The IUPAC name of (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal (CID 13168705) is (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal.
What is the SMILES notation for (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal?
The canonical SMILES for (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal is O=C/C=C/C=C1\C=CC2C=CC12.
What is the InChIKey of (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal?
The InChIKey is UEZHBYUOTODFPG-RJTULKDBSA-N. The full InChI is InChI=1S/C11H10O/c12-8-2-1-3-9-4-5-10-6-7-11(9)10/h1-8,10-11H/b2-1+,9-3+.
What are the key properties of (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal?
(E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal has a molecular weight of 158.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(2-bicyclo[3.2.0]hepta-3,6-dienylidene)but-2-enal is sourced from PubChem (CID 13168705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).