6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid

C14H16O7 — CID 10308371

IUPAC6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid
SMILESC=CC(CCCC(=O)OCC1=CC(=O)C(=O)CO1)C(=O)O
InChIInChI=1S/C14H16O7/c1-2-9(14(18)19)4-3-5-13(17)21-7-10-6-11(15)12(16)8-20-10/h2,6,9H,1,3-5,7-8H2,(H,18,19)
InChIKeyGQNUJYVRXDEAIO-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.64
Rot. Bonds8

About 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid

6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid (PubChem CID 10308371) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid
PubChem CID10308371
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid
SMILESC=CC(CCCC(=O)OCC1=CC(=O)C(=O)CO1)C(=O)O
InChIInChI=1S/C14H16O7/c1-2-9(14(18)19)4-3-5-13(17)21-7-10-6-11(15)12(16)8-20-10/h2,6,9H,1,3-5,7-8H2,(H,18,19)
InChIKeyGQNUJYVRXDEAIO-UHFFFAOYSA-N
XLogP0.64
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid with MolForge

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Related Compounds

[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419791
3-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-2-oxopropanoic acid
CID 147604988
2-Acetyl-3-(2-ethoxy-1-methoxy-2-oxoethylidene)-5-methylhexanoic acid
CID 174845638
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391
6-O-ethenyl 1-O-[(5-hydroxy-4-oxopyran-2-yl)methyl] hexanedioate
CID 85833589
(2R)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
CID 102321843
6-Oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
CID 129995254
(2S)-6-oxo-4-propan-2-yl-2,3-dihydropyran-2-carboxylic acid
CID 130705819

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid?
The IUPAC name of 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid (CID 10308371) is 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid?
The canonical SMILES for 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid is C=CC(CCCC(=O)OCC1=CC(=O)C(=O)CO1)C(=O)O.
What is the InChIKey of 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid?
The InChIKey is GQNUJYVRXDEAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-2-9(14(18)19)4-3-5-13(17)21-7-10-6-11(15)12(16)8-20-10/h2,6,9H,1,3-5,7-8H2,(H,18,19).
What are the key properties of 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid?
6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid is sourced from PubChem (CID 10308371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).