5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal

C10H14O2 — CID 123567534

IUPAC5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal
SMILESCC(C)=CC(=O)C(C=O)=C(C)C
InChIInChI=1S/C10H14O2/c1-7(2)5-10(12)9(6-11)8(3)4/h5-6H,1-4H3
InChIKeyBCEYQEPJIZHYQQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds3

About 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal

5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal (PubChem CID 123567534) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal.

Molecular Properties

Compound Name5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal
PubChem CID123567534
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal
SMILESCC(C)=CC(=O)C(C=O)=C(C)C
InChIInChI=1S/C10H14O2/c1-7(2)5-10(12)9(6-11)8(3)4/h5-6H,1-4H3
InChIKeyBCEYQEPJIZHYQQ-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal?
The IUPAC name of 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal (CID 123567534) is 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal.
What is the SMILES notation for 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal?
The canonical SMILES for 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal is CC(C)=CC(=O)C(C=O)=C(C)C.
What is the InChIKey of 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal?
The InChIKey is BCEYQEPJIZHYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)5-10(12)9(6-11)8(3)4/h5-6H,1-4H3.
What are the key properties of 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal?
5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal has a molecular weight of 166.22 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 5-methyl-3-oxo-2-propan-2-ylidenehex-4-enal is sourced from PubChem (CID 123567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).