(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal

C13H10O2 — CID 101414034

IUPAC(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal
SMILESCC#CC#CCc1ccc(/C=C/C=O)o1
InChIInChI=1S/C13H10O2/c1-2-3-4-5-7-12-9-10-13(15-12)8-6-11-14/h6,8-11H,7H2,1H3/b8-6+
InChIKeyWQHGGTOBTSJEJN-SOFGYWHQSA-N
MW198.22 g/mol
LogP2.06
Rot. Bonds3

About (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal

(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal (PubChem CID 101414034) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal
PubChem CID101414034
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal
SMILESCC#CC#CCc1ccc(/C=C/C=O)o1
InChIInChI=1S/C13H10O2/c1-2-3-4-5-7-12-9-10-13(15-12)8-6-11-14/h6,8-11H,7H2,1H3/b8-6+
InChIKeyWQHGGTOBTSJEJN-SOFGYWHQSA-N
XLogP2.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal (CID 101414034) is (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal is CC#CC#CCc1ccc(/C=C/C=O)o1.
What is the InChIKey of (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal?
The InChIKey is WQHGGTOBTSJEJN-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-3-4-5-7-12-9-10-13(15-12)8-6-11-14/h6,8-11H,7H2,1H3/b8-6+.
What are the key properties of (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal?
(E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal has a molecular weight of 198.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-hexa-2,4-diynylfuran-2-yl)prop-2-enal is sourced from PubChem (CID 101414034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).