4-oxoheptanedioate

C7H8O5-2 — CID 6995280

IUPAC4-oxoheptanedioate
SMILESO=C([O-])CCC(=O)CCC(=O)[O-]
InChIInChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2
InChIKeyUDDSEESQRGPVIL-UHFFFAOYSA-L
MW172.14 g/mol
LogP-2.38
Rot. Bonds6

About 4-oxoheptanedioate

4-oxoheptanedioate (PubChem CID 6995280) has the molecular formula C7H8O5-2 and a molecular weight of 172.14 g/mol. Its IUPAC name is 4-oxoheptanedioate.

Molecular Properties

Compound Name4-oxoheptanedioate
PubChem CID6995280
Molecular FormulaC7H8O5-2
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name4-oxoheptanedioate
SMILESO=C([O-])CCC(=O)CCC(=O)[O-]
InChIInChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2
InChIKeyUDDSEESQRGPVIL-UHFFFAOYSA-L
XLogP-2.38
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(butanedioate);osmium(4+)
CID 159559487
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
sodium 4-oxohexanoate
CID 23690884
disodium;butanedioate;methanol
CID 160588999
butanedioate;propanedioate
CID 18423363
3-bromopropanoate
CID 6993466
sodium 6-methyl-4-oxoheptanoate
CID 140787939
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
zinc 2-oxopentanedioate
CID 10236089
strontium 2-oxopentanedioate
CID 11276308
disodium;acetic acid;butanedioate
CID 173373024

Frequently Asked Questions

What is the IUPAC name of 4-oxoheptanedioate?
The IUPAC name of 4-oxoheptanedioate (CID 6995280) is 4-oxoheptanedioate.
What is the SMILES notation for 4-oxoheptanedioate?
The canonical SMILES for 4-oxoheptanedioate is O=C([O-])CCC(=O)CCC(=O)[O-].
What is the InChIKey of 4-oxoheptanedioate?
The InChIKey is UDDSEESQRGPVIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2.
What are the key properties of 4-oxoheptanedioate?
4-oxoheptanedioate has a molecular weight of 172.14 g/mol, XLogP of -2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoheptanedioate is sourced from PubChem (CID 6995280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).