bis(dimethyl decanedioate);dimethyl hexanedioate

C32H58O12 — CID 90703426

IUPACbis(dimethyl decanedioate);dimethyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/2C12H22O4.C8H14O4/c2*1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2;1-11-7(9)5-3-4-6-8(10)12-2/h2*3-10H2,1-2H3;3-6H2,1-2H3
InChIKeyRLWRCNKWYIKXPI-UHFFFAOYSA-N
MW634.80 g/mol
LogP5.80
Rot. Bonds23

About bis(dimethyl decanedioate);dimethyl hexanedioate

bis(dimethyl decanedioate);dimethyl hexanedioate (PubChem CID 90703426) has the molecular formula C32H58O12 and a molecular weight of 634.80 g/mol. Its IUPAC name is bis(dimethyl decanedioate);dimethyl hexanedioate.

Molecular Properties

Compound Namebis(dimethyl decanedioate);dimethyl hexanedioate
PubChem CID90703426
Molecular FormulaC32H58O12
Molecular Weight634.80 g/mol
Exact Mass634.39
IUPAC Namebis(dimethyl decanedioate);dimethyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/2C12H22O4.C8H14O4/c2*1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2;1-11-7(9)5-3-4-6-8(10)12-2/h2*3-10H2,1-2H3;3-6H2,1-2H3
InChIKeyRLWRCNKWYIKXPI-UHFFFAOYSA-N
XLogP5.80
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
methyl heptadecanoate
CID 15609
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl tetradecanoate
CID 89052795
methyl 7-oxooctanoate
CID 539108
methyl 14-hydroxytetradecanoate
CID 13245690

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl decanedioate);dimethyl hexanedioate?
The IUPAC name of bis(dimethyl decanedioate);dimethyl hexanedioate (CID 90703426) is bis(dimethyl decanedioate);dimethyl hexanedioate.
What is the SMILES notation for bis(dimethyl decanedioate);dimethyl hexanedioate?
The canonical SMILES for bis(dimethyl decanedioate);dimethyl hexanedioate is COC(=O)CCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC.COC(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of bis(dimethyl decanedioate);dimethyl hexanedioate?
The InChIKey is RLWRCNKWYIKXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22O4.C8H14O4/c2*1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2;1-11-7(9)5-3-4-6-8(10)12-2/h2*3-10H2,1-2H3;3-6H2,1-2H3.
What are the key properties of bis(dimethyl decanedioate);dimethyl hexanedioate?
bis(dimethyl decanedioate);dimethyl hexanedioate has a molecular weight of 634.80 g/mol, XLogP of 5.80, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl decanedioate);dimethyl hexanedioate is sourced from PubChem (CID 90703426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).