formaldehyde;4-oxohepta-2,5-dienedioic acid

C8H8O6 — CID 174386015

IUPACformaldehyde;4-oxohepta-2,5-dienedioic acid
SMILESC=O.O=C(O)C=CC(=O)C=CC(=O)O
InChIInChI=1S/C7H6O5.CH2O/c8-5(1-3-6(9)10)2-4-7(11)12;1-2/h1-4H,(H,9,10)(H,11,12);1H2
InChIKeyVSMSYCQKXARGHX-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.35
Rot. Bonds4

About formaldehyde;4-oxohepta-2,5-dienedioic acid

formaldehyde;4-oxohepta-2,5-dienedioic acid (PubChem CID 174386015) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is formaldehyde;4-oxohepta-2,5-dienedioic acid.

Molecular Properties

Compound Nameformaldehyde;4-oxohepta-2,5-dienedioic acid
PubChem CID174386015
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Nameformaldehyde;4-oxohepta-2,5-dienedioic acid
SMILESC=O.O=C(O)C=CC(=O)C=CC(=O)O
InChIInChI=1S/C7H6O5.CH2O/c8-5(1-3-6(9)10)2-4-7(11)12;1-2/h1-4H,(H,9,10)(H,11,12);1H2
InChIKeyVSMSYCQKXARGHX-UHFFFAOYSA-N
XLogP-0.35
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(2E,5Z)-6-hydroxy-4-oxohexa-2,5-dienoic acid
CID 90658990
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
tris(but-2-enedioic acid);hydrate
CID 173409563
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-oxohepta-2,5-dienedioic acid?
The IUPAC name of formaldehyde;4-oxohepta-2,5-dienedioic acid (CID 174386015) is formaldehyde;4-oxohepta-2,5-dienedioic acid.
What is the SMILES notation for formaldehyde;4-oxohepta-2,5-dienedioic acid?
The canonical SMILES for formaldehyde;4-oxohepta-2,5-dienedioic acid is C=O.O=C(O)C=CC(=O)C=CC(=O)O.
What is the InChIKey of formaldehyde;4-oxohepta-2,5-dienedioic acid?
The InChIKey is VSMSYCQKXARGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.CH2O/c8-5(1-3-6(9)10)2-4-7(11)12;1-2/h1-4H,(H,9,10)(H,11,12);1H2.
What are the key properties of formaldehyde;4-oxohepta-2,5-dienedioic acid?
formaldehyde;4-oxohepta-2,5-dienedioic acid has a molecular weight of 200.15 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-oxohepta-2,5-dienedioic acid is sourced from PubChem (CID 174386015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).