dimethyl hexanedioate

C8H14O4 — CID 12329

IUPACdimethyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC
InChIInChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChIKeyUDSFAEKRVUSQDD-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds5

About dimethyl hexanedioate

dimethyl hexanedioate (PubChem CID 12329) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is dimethyl hexanedioate.

Molecular Properties

Compound Namedimethyl hexanedioate
PubChem CID12329
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namedimethyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC
InChIInChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChIKeyUDSFAEKRVUSQDD-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl hexanoate
CID 31265
Methyl hexanoate
CID 7824
Methyl heptanoate
CID 7826
Diisopropyl Adipate
CID 23368
Pentyl Hexanoate
CID 10886
Diisobutyl Adipate
CID 8831
Propyl hexanoate
CID 12293
Dipropyl Adipate
CID 7790
Butyl hexanoate
CID 12294
Dimethyl sebacate
CID 7829
Hexyl valerate
CID 70694
Dibutyl Adipate
CID 7784

Frequently Asked Questions

What is the IUPAC name of dimethyl hexanedioate?
The IUPAC name of dimethyl hexanedioate (CID 12329) is dimethyl hexanedioate.
What is the SMILES notation for dimethyl hexanedioate?
The canonical SMILES for dimethyl hexanedioate is COC(=O)CCCCC(=O)OC.
What is the InChIKey of dimethyl hexanedioate?
The InChIKey is UDSFAEKRVUSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3.
What are the key properties of dimethyl hexanedioate?
dimethyl hexanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hexanedioate is sourced from PubChem (CID 12329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).