2-methyl-6-oxohept-2-enoic acid

C8H12O3 — CID 85419897

IUPAC2-methyl-6-oxohept-2-enoic acid
SMILESCC(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C8H12O3/c1-6(8(10)11)4-3-5-7(2)9/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyAIPOIGNUARAYDP-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-6-oxohept-2-enoic acid

2-methyl-6-oxohept-2-enoic acid (PubChem CID 85419897) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-methyl-6-oxohept-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-oxohept-2-enoic acid
PubChem CID85419897
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-methyl-6-oxohept-2-enoic acid
SMILESCC(=O)CCC=C(C)C(=O)O
InChIInChI=1S/C8H12O3/c1-6(8(10)11)4-3-5-7(2)9/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyAIPOIGNUARAYDP-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxohept-2-enoic acid?
The IUPAC name of 2-methyl-6-oxohept-2-enoic acid (CID 85419897) is 2-methyl-6-oxohept-2-enoic acid.
What is the SMILES notation for 2-methyl-6-oxohept-2-enoic acid?
The canonical SMILES for 2-methyl-6-oxohept-2-enoic acid is CC(=O)CCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-6-oxohept-2-enoic acid?
The InChIKey is AIPOIGNUARAYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(8(10)11)4-3-5-7(2)9/h4H,3,5H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-6-oxohept-2-enoic acid?
2-methyl-6-oxohept-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxohept-2-enoic acid is sourced from PubChem (CID 85419897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).