bis(6-oxohexanoyl) dodecanedioate

C24H38O8 — CID 57274603

IUPACbis(6-oxohexanoyl) dodecanedioate
SMILESO=CCCCCC(=O)OC(=O)CCCCCCCCCCC(=O)OC(=O)CCCCC=O
InChIInChI=1S/C24H38O8/c25-19-13-7-11-17-23(29)31-21(27)15-9-5-3-1-2-4-6-10-16-22(28)32-24(30)18-12-8-14-20-26/h19-20H,1-18H2
InChIKeySWXQPZAQLWBVMO-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.55
Rot. Bonds21

About bis(6-oxohexanoyl) dodecanedioate

bis(6-oxohexanoyl) dodecanedioate (PubChem CID 57274603) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(6-oxohexanoyl) dodecanedioate.

Molecular Properties

Compound Namebis(6-oxohexanoyl) dodecanedioate
PubChem CID57274603
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(6-oxohexanoyl) dodecanedioate
SMILESO=CCCCCC(=O)OC(=O)CCCCCCCCCCC(=O)OC(=O)CCCCC=O
InChIInChI=1S/C24H38O8/c25-19-13-7-11-17-23(29)31-21(27)15-9-5-3-1-2-4-6-10-16-22(28)32-24(30)18-12-8-14-20-26/h19-20H,1-18H2
InChIKeySWXQPZAQLWBVMO-UHFFFAOYSA-N
XLogP4.55
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(6-oxohexanoyl) hexanedioate
CID 166709220
bis(5-oxopentanoyl) decanedioate
CID 175084020
nonanoyl 9-oxononanoate
CID 134607254
acetyl 9-oxononanoate
CID 174949350
methyl 13-oxotridecanoate
CID 10331995
amino 12-oxododecanoate
CID 57157171
methyl 10-oxodecanoate
CID 519005
ethyl 20-oxoicosanoate;methanol
CID 177225570
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
17-oxoheptadecanamide
CID 54112129
12-oxododecanamide
CID 54019408
8-oxodecanal
CID 118225653

Frequently Asked Questions

What is the IUPAC name of bis(6-oxohexanoyl) dodecanedioate?
The IUPAC name of bis(6-oxohexanoyl) dodecanedioate (CID 57274603) is bis(6-oxohexanoyl) dodecanedioate.
What is the SMILES notation for bis(6-oxohexanoyl) dodecanedioate?
The canonical SMILES for bis(6-oxohexanoyl) dodecanedioate is O=CCCCCC(=O)OC(=O)CCCCCCCCCCC(=O)OC(=O)CCCCC=O.
What is the InChIKey of bis(6-oxohexanoyl) dodecanedioate?
The InChIKey is SWXQPZAQLWBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c25-19-13-7-11-17-23(29)31-21(27)15-9-5-3-1-2-4-6-10-16-22(28)32-24(30)18-12-8-14-20-26/h19-20H,1-18H2.
What are the key properties of bis(6-oxohexanoyl) dodecanedioate?
bis(6-oxohexanoyl) dodecanedioate has a molecular weight of 454.56 g/mol, XLogP of 4.55, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-oxohexanoyl) dodecanedioate is sourced from PubChem (CID 57274603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).