ethane;4-oxopyran-2-carboxylic acid

C8H10O4 — CID 144946008

IUPACethane;4-oxopyran-2-carboxylic acid
SMILESCC.O=C(O)c1cc(=O)cco1
InChIInChI=1S/C6H4O4.C2H6/c7-4-1-2-10-5(3-4)6(8)9;1-2/h1-3H,(H,8,9);1-2H3
InChIKeyBTQMDMLPMOUPNS-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.36
Rot. Bonds1

About ethane;4-oxopyran-2-carboxylic acid

ethane;4-oxopyran-2-carboxylic acid (PubChem CID 144946008) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is ethane;4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Nameethane;4-oxopyran-2-carboxylic acid
PubChem CID144946008
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameethane;4-oxopyran-2-carboxylic acid
SMILESCC.O=C(O)c1cc(=O)cco1
InChIInChI=1S/C6H4O4.C2H6/c7-4-1-2-10-5(3-4)6(8)9;1-2/h1-3H,(H,8,9);1-2H3
InChIKeyBTQMDMLPMOUPNS-UHFFFAOYSA-N
XLogP1.36
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

furan-2-carboxylic acid;methanol
CID 70611195
6-ethyl-4-oxopyran-2-carboxylic acid
CID 83529330
furan-2-carboxylic acid;methanamine
CID 82372767
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-carboxylic acid;silver
CID 87285311
furan-2,5-dicarboxylic acid;indigane
CID 174700126
furan-2-carboxylic acid;hexane
CID 157215891
furan-2-carboxylic acid;furan-2,5-dicarboxylic acid
CID 158946082
1,4-dioxocine-5-carboxylic acid
CID 144848843
furan-2-carboxylic acid;pyrazine
CID 158159204
6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate
CID 52987834

Frequently Asked Questions

What is the IUPAC name of ethane;4-oxopyran-2-carboxylic acid?
The IUPAC name of ethane;4-oxopyran-2-carboxylic acid (CID 144946008) is ethane;4-oxopyran-2-carboxylic acid.
What is the SMILES notation for ethane;4-oxopyran-2-carboxylic acid?
The canonical SMILES for ethane;4-oxopyran-2-carboxylic acid is CC.O=C(O)c1cc(=O)cco1.
What is the InChIKey of ethane;4-oxopyran-2-carboxylic acid?
The InChIKey is BTQMDMLPMOUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4.C2H6/c7-4-1-2-10-5(3-4)6(8)9;1-2/h1-3H,(H,8,9);1-2H3.
What are the key properties of ethane;4-oxopyran-2-carboxylic acid?
ethane;4-oxopyran-2-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 144946008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).