diformyl octanedioate

C10H14O6 — CID 22123750

IUPACdiformyl octanedioate
SMILESO=COC(=O)CCCCCCC(=O)OC=O
InChIInChI=1S/C10H14O6/c11-7-15-9(13)5-3-1-2-4-6-10(14)16-8-12/h7-8H,1-6H2
InChIKeyKQTYXEKOSCZOFX-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.73
Rot. Bonds9

About diformyl octanedioate

diformyl octanedioate (PubChem CID 22123750) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is diformyl octanedioate.

Molecular Properties

Compound Namediformyl octanedioate
PubChem CID22123750
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namediformyl octanedioate
SMILESO=COC(=O)CCCCCCC(=O)OC=O
InChIInChI=1S/C10H14O6/c11-7-15-9(13)5-3-1-2-4-6-10(14)16-8-12/h7-8H,1-6H2
InChIKeyKQTYXEKOSCZOFX-UHFFFAOYSA-N
XLogP0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diformyl octanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diformyl dodecanedioate
CID 57224405
diformyl pentanedioate
CID 57199083
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
azane;6-formyloxy-6-oxohexanoic acid
CID 174509608
potassium;formyl dodecanoate;hydride
CID 173298306
bis(ethenyl) hexanedioate
CID 19997
formyl 5-aminoheptanoate
CID 174502163
4-O-chloro 1-O-formyl butanedioate
CID 57452790
ethenyl 6-hydroxyhexanoate
CID 88593109
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706

Frequently Asked Questions

What is the IUPAC name of diformyl octanedioate?
The IUPAC name of diformyl octanedioate (CID 22123750) is diformyl octanedioate.
What is the SMILES notation for diformyl octanedioate?
The canonical SMILES for diformyl octanedioate is O=COC(=O)CCCCCCC(=O)OC=O.
What is the InChIKey of diformyl octanedioate?
The InChIKey is KQTYXEKOSCZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c11-7-15-9(13)5-3-1-2-4-6-10(14)16-8-12/h7-8H,1-6H2.
What are the key properties of diformyl octanedioate?
diformyl octanedioate has a molecular weight of 230.22 g/mol, XLogP of 0.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diformyl octanedioate is sourced from PubChem (CID 22123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).