(E)-2-methyl-5-oxooct-2-enal

C9H14O2 — CID 88682989

IUPAC(E)-2-methyl-5-oxooct-2-enal
SMILESCCCC(=O)C/C=C(\C)C=O
InChIInChI=1S/C9H14O2/c1-3-4-9(11)6-5-8(2)7-10/h5,7H,3-4,6H2,1-2H3/b8-5+
InChIKeyQHBPSRUNVRMUBJ-VMPITWQZSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds5

About (E)-2-methyl-5-oxooct-2-enal

(E)-2-methyl-5-oxooct-2-enal (PubChem CID 88682989) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-2-methyl-5-oxooct-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-5-oxooct-2-enal
PubChem CID88682989
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-2-methyl-5-oxooct-2-enal
SMILESCCCC(=O)C/C=C(\C)C=O
InChIInChI=1S/C9H14O2/c1-3-4-9(11)6-5-8(2)7-10/h5,7H,3-4,6H2,1-2H3/b8-5+
InChIKeyQHBPSRUNVRMUBJ-VMPITWQZSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
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'}

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Related Compounds

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(Z)-9-butyl-9-hydroxy-6-methyltridec-6-en-4-one
CID 134902149
(E)-5-hydroxy-2,5-dimethyloct-2-enal
CID 87291268
(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
N-(2-oxopentyl)formamide
CID 57147830
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
bis(3-oxohexanoic acid);silane
CID 175228530
2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
CID 57077707
2-oxoethyl 3-oxohexanoate
CID 175545562

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-oxooct-2-enal?
The IUPAC name of (E)-2-methyl-5-oxooct-2-enal (CID 88682989) is (E)-2-methyl-5-oxooct-2-enal.
What is the SMILES notation for (E)-2-methyl-5-oxooct-2-enal?
The canonical SMILES for (E)-2-methyl-5-oxooct-2-enal is CCCC(=O)C/C=C(\C)C=O.
What is the InChIKey of (E)-2-methyl-5-oxooct-2-enal?
The InChIKey is QHBPSRUNVRMUBJ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-9(11)6-5-8(2)7-10/h5,7H,3-4,6H2,1-2H3/b8-5+.
What are the key properties of (E)-2-methyl-5-oxooct-2-enal?
(E)-2-methyl-5-oxooct-2-enal has a molecular weight of 154.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-oxooct-2-enal is sourced from PubChem (CID 88682989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).