(2E,4E)-2-methyl-6-oxohepta-2,4-dienal

C8H10O2 — CID 10129991

IUPAC(2E,4E)-2-methyl-6-oxohepta-2,4-dienal
SMILESCC(=O)/C=C/C=C(\C)C=O
InChIInChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+
InChIKeyFDZCRHSDRBSPBW-HJIKTHEYSA-N
MW138.17 g/mol
LogP1.28
Rot. Bonds3

About (2E,4E)-2-methyl-6-oxohepta-2,4-dienal

(2E,4E)-2-methyl-6-oxohepta-2,4-dienal (PubChem CID 10129991) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (2E,4E)-2-methyl-6-oxohepta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2-methyl-6-oxohepta-2,4-dienal
PubChem CID10129991
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(2E,4E)-2-methyl-6-oxohepta-2,4-dienal
SMILESCC(=O)/C=C/C=C(\C)C=O
InChIInChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+
InChIKeyFDZCRHSDRBSPBW-HJIKTHEYSA-N
XLogP1.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.28
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-6-oxohepta-2,4-dienal?
The IUPAC name of (2E,4E)-2-methyl-6-oxohepta-2,4-dienal (CID 10129991) is (2E,4E)-2-methyl-6-oxohepta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2-methyl-6-oxohepta-2,4-dienal?
The canonical SMILES for (2E,4E)-2-methyl-6-oxohepta-2,4-dienal is CC(=O)/C=C/C=C(\C)C=O.
What is the InChIKey of (2E,4E)-2-methyl-6-oxohepta-2,4-dienal?
The InChIKey is FDZCRHSDRBSPBW-HJIKTHEYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+.
What are the key properties of (2E,4E)-2-methyl-6-oxohepta-2,4-dienal?
(2E,4E)-2-methyl-6-oxohepta-2,4-dienal has a molecular weight of 138.17 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-6-oxohepta-2,4-dienal is sourced from PubChem (CID 10129991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).