3-(oxomethylidene)hex-5-enal

C7H8O2 — CID 56632911

IUPAC3-(oxomethylidene)hex-5-enal
SMILESC=CCC(=C=O)CC=O
InChIInChI=1S/C7H8O2/c1-2-3-7(6-9)4-5-8/h2,5H,1,3-4H2
InChIKeyUBLXVVMJBYPEFN-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.91
Rot. Bonds4

About 3-(oxomethylidene)hex-5-enal

3-(oxomethylidene)hex-5-enal (PubChem CID 56632911) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-(oxomethylidene)hex-5-enal.

Molecular Properties

Compound Name3-(oxomethylidene)hex-5-enal
PubChem CID56632911
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-(oxomethylidene)hex-5-enal
SMILESC=CCC(=C=O)CC=O
InChIInChI=1S/C7H8O2/c1-2-3-7(6-9)4-5-8/h2,5H,1,3-4H2
InChIKeyUBLXVVMJBYPEFN-UHFFFAOYSA-N
XLogP0.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxomethylidene)hex-5-enal?
The IUPAC name of 3-(oxomethylidene)hex-5-enal (CID 56632911) is 3-(oxomethylidene)hex-5-enal.
What is the SMILES notation for 3-(oxomethylidene)hex-5-enal?
The canonical SMILES for 3-(oxomethylidene)hex-5-enal is C=CCC(=C=O)CC=O.
What is the InChIKey of 3-(oxomethylidene)hex-5-enal?
The InChIKey is UBLXVVMJBYPEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-3-7(6-9)4-5-8/h2,5H,1,3-4H2.
What are the key properties of 3-(oxomethylidene)hex-5-enal?
3-(oxomethylidene)hex-5-enal has a molecular weight of 124.14 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxomethylidene)hex-5-enal is sourced from PubChem (CID 56632911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).