2-methylidene-6-oxohexanoic acid

C14H20O6 — CID 87328269

IUPAC2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC=O)C(=O)O.C=C(CCCC=O)C(=O)O
InChIInChI=1S/2C7H10O3/c2*1-6(7(9)10)4-2-3-5-8/h2*5H,1-4H2,(H,9,10)
InChIKeyUFWRTKWEJXRLSB-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.99
Rot. Bonds10

About 2-methylidene-6-oxohexanoic acid

2-methylidene-6-oxohexanoic acid (PubChem CID 87328269) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-oxohexanoic acid
PubChem CID87328269
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC=O)C(=O)O.C=C(CCCC=O)C(=O)O
InChIInChI=1S/2C7H10O3/c2*1-6(7(9)10)4-2-3-5-8/h2*5H,1-4H2,(H,9,10)
InChIKeyUFWRTKWEJXRLSB-UHFFFAOYSA-N
XLogP1.99
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
2-methylidenepentanedioic acid
CID 88647821
5-chloro-2-methylidenepentanoic acid
CID 10953677
2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidene-7-oxooctanoic acid
CID 87625234
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
5-(3-hydroxypropylamino)-2-methylidenepentanoic acid
CID 87162981
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
6-(ethylamino)-2-methylidenehexanoic acid
CID 22731125
6-methyl-2-methylideneoctanoic acid
CID 54361308

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-oxohexanoic acid?
The IUPAC name of 2-methylidene-6-oxohexanoic acid (CID 87328269) is 2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 2-methylidene-6-oxohexanoic acid is C=C(CCCC=O)C(=O)O.C=C(CCCC=O)C(=O)O.
What is the InChIKey of 2-methylidene-6-oxohexanoic acid?
The InChIKey is UFWRTKWEJXRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10O3/c2*1-6(7(9)10)4-2-3-5-8/h2*5H,1-4H2,(H,9,10).
What are the key properties of 2-methylidene-6-oxohexanoic acid?
2-methylidene-6-oxohexanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 87328269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).