bis(6-oxohexanoyl) hexanedioate

C18H26O8 — CID 166709220

IUPACbis(6-oxohexanoyl) hexanedioate
SMILESO=CCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC=O
InChIInChI=1S/C18H26O8/c19-13-7-1-3-9-15(21)25-17(23)11-5-6-12-18(24)26-16(22)10-4-2-8-14-20/h13-14H,1-12H2
InChIKeyKOVURIHIBUQZTP-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.20
Rot. Bonds15

About bis(6-oxohexanoyl) hexanedioate

bis(6-oxohexanoyl) hexanedioate (PubChem CID 166709220) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is bis(6-oxohexanoyl) hexanedioate.

Molecular Properties

Compound Namebis(6-oxohexanoyl) hexanedioate
PubChem CID166709220
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namebis(6-oxohexanoyl) hexanedioate
SMILESO=CCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC=O
InChIInChI=1S/C18H26O8/c19-13-7-1-3-9-15(21)25-17(23)11-5-6-12-18(24)26-16(22)10-4-2-8-14-20/h13-14H,1-12H2
InChIKeyKOVURIHIBUQZTP-UHFFFAOYSA-N
XLogP2.20
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.20
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) dodecanedioate
CID 57274603
bis(5-oxopentanoyl) decanedioate
CID 175084020
nonanoyl 9-oxononanoate
CID 134607254
acetyl 9-oxononanoate
CID 174949350
amino 12-oxododecanoate
CID 57157171
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
ethyl 20-oxoicosanoate;methanol
CID 177225570
2,2,3,3,4,4-hexafluoropentanoyl 6-oxohexanoate
CID 123256843
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
2-hydroxyethyl 12-oxododec-6-enoate
CID 57104465
12-oxododecanamide
CID 54019408

Frequently Asked Questions

What is the IUPAC name of bis(6-oxohexanoyl) hexanedioate?
The IUPAC name of bis(6-oxohexanoyl) hexanedioate (CID 166709220) is bis(6-oxohexanoyl) hexanedioate.
What is the SMILES notation for bis(6-oxohexanoyl) hexanedioate?
The canonical SMILES for bis(6-oxohexanoyl) hexanedioate is O=CCCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC=O.
What is the InChIKey of bis(6-oxohexanoyl) hexanedioate?
The InChIKey is KOVURIHIBUQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c19-13-7-1-3-9-15(21)25-17(23)11-5-6-12-18(24)26-16(22)10-4-2-8-14-20/h13-14H,1-12H2.
What are the key properties of bis(6-oxohexanoyl) hexanedioate?
bis(6-oxohexanoyl) hexanedioate has a molecular weight of 370.40 g/mol, XLogP of 2.20, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-oxohexanoyl) hexanedioate is sourced from PubChem (CID 166709220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).