diformyl dodecanedioate

C14H22O6 — CID 57224405

IUPACdiformyl dodecanedioate
SMILESO=COC(=O)CCCCCCCCCCC(=O)OC=O
InChIInChI=1S/C14H22O6/c15-11-19-13(17)9-7-5-3-1-2-4-6-8-10-14(18)20-12-16/h11-12H,1-10H2
InChIKeyZMQBIIQGZRDUDO-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.29
Rot. Bonds13

About diformyl dodecanedioate

diformyl dodecanedioate (PubChem CID 57224405) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diformyl dodecanedioate.

Molecular Properties

Compound Namediformyl dodecanedioate
PubChem CID57224405
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediformyl dodecanedioate
SMILESO=COC(=O)CCCCCCCCCCC(=O)OC=O
InChIInChI=1S/C14H22O6/c15-11-19-13(17)9-7-5-3-1-2-4-6-8-10-14(18)20-12-16/h11-12H,1-10H2
InChIKeyZMQBIIQGZRDUDO-UHFFFAOYSA-N
XLogP2.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.29
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'}

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Related Compounds

diformyl octanedioate
CID 22123750
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 dodecanedioate?
The IUPAC name of diformyl dodecanedioate (CID 57224405) is diformyl dodecanedioate.
What is the SMILES notation for diformyl dodecanedioate?
The canonical SMILES for diformyl dodecanedioate is O=COC(=O)CCCCCCCCCCC(=O)OC=O.
What is the InChIKey of diformyl dodecanedioate?
The InChIKey is ZMQBIIQGZRDUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c15-11-19-13(17)9-7-5-3-1-2-4-6-8-10-14(18)20-12-16/h11-12H,1-10H2.
What are the key properties of diformyl dodecanedioate?
diformyl dodecanedioate has a molecular weight of 286.32 g/mol, XLogP of 2.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diformyl dodecanedioate is sourced from PubChem (CID 57224405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).