CID 6453755

C8H7O5 — CID 6453755

IUPAC—
SMILESO=[C]/C=C/C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1+
InChIKeyARIWNCGEMAHEBN-OWOJBTEDSA-N
MW183.14 g/mol
LogP-0.34
Rot. Bonds6

About CID 6453755

CID 6453755 (PubChem CID 6453755) has the molecular formula C8H7O5 and a molecular weight of 183.14 g/mol.

Molecular Properties

Compound NameCID 6453755
PubChem CID6453755
Molecular FormulaC8H7O5
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name—
SMILESO=[C]/C=C/C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1+
InChIKeyARIWNCGEMAHEBN-OWOJBTEDSA-N
XLogP-0.34
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
CID 5280393
4-Maleyl-acetoacetate
CID 5460066
4-Fumarylacetoacetate(2-)
CID 5459934
4,6-Dioxooct-2-enedioic acid
CID 122
3-(p-Benzoquinone-3-yl)propionic acid
CID 11206129
Maleylacetoacetate
CID 6453754
4-Oxooct-2-enedioic acid
CID 73742914
3-(2,5-Dioxocyclopent-3-en-1-yl)-3-oxopropanoic acid
CID 129661328
CID 6912092
CID 6912092
3,5-Dioxohept-6-enoic acid
CID 18926925
(E)-4-oxooct-2-enedioic acid
CID 21103079

Frequently Asked Questions

What is the IUPAC name of CID 6453755?
The IUPAC name of CID 6453755 (CID 6453755) is not available.
What is the SMILES notation for CID 6453755?
The canonical SMILES for CID 6453755 is O=[C]/C=C/C(=O)CC(=O)CC(=O)O.
What is the InChIKey of CID 6453755?
The InChIKey is ARIWNCGEMAHEBN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1+.
What are the key properties of CID 6453755?
CID 6453755 has a molecular weight of 183.14 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6453755 is sourced from PubChem (CID 6453755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).