diformyl pentanedioate

C7H8O6 — CID 57199083

IUPACdiformyl pentanedioate
SMILESO=COC(=O)CCCC(=O)OC=O
InChIInChI=1S/C7H8O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h4-5H,1-3H2
InChIKeyIIZFNGOTOIJFBZ-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.44
Rot. Bonds6

About diformyl pentanedioate

diformyl pentanedioate (PubChem CID 57199083) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is diformyl pentanedioate.

Molecular Properties

Compound Namediformyl pentanedioate
PubChem CID57199083
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Namediformyl pentanedioate
SMILESO=COC(=O)CCCC(=O)OC=O
InChIInChI=1S/C7H8O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h4-5H,1-3H2
InChIKeyIIZFNGOTOIJFBZ-UHFFFAOYSA-N
XLogP-0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
azane;6-formyloxy-6-oxohexanoic acid
CID 174509608
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
potassium;formyl dodecanoate;hydride
CID 173298306
4-O-chloro 1-O-formyl butanedioate
CID 57452790
bis(ethenyl) hexanedioate
CID 19997
copper bis(4-formyloxy-4-oxobutanoate)
CID 158955876
formyl 5-aminoheptanoate
CID 174502163
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
bis(prop-1-enyl) pentanedioate
CID 91189308

Frequently Asked Questions

What is the IUPAC name of diformyl pentanedioate?
The IUPAC name of diformyl pentanedioate (CID 57199083) is diformyl pentanedioate.
What is the SMILES notation for diformyl pentanedioate?
The canonical SMILES for diformyl pentanedioate is O=COC(=O)CCCC(=O)OC=O.
What is the InChIKey of diformyl pentanedioate?
The InChIKey is IIZFNGOTOIJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-4-12-6(10)2-1-3-7(11)13-5-9/h4-5H,1-3H2.
What are the key properties of diformyl pentanedioate?
diformyl pentanedioate has a molecular weight of 188.13 g/mol, XLogP of -0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diformyl pentanedioate is sourced from PubChem (CID 57199083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).