dimethyl 6,7-dioxododecanedioate

C14H22O6 — CID 71343651

IUPACdimethyl 6,7-dioxododecanedioate
SMILESCOC(=O)CCCCC(=O)C(=O)CCCCC(=O)OC
InChIInChI=1S/C14H22O6/c1-19-13(17)9-5-3-7-11(15)12(16)8-4-6-10-14(18)20-2/h3-10H2,1-2H3
InChIKeyMNEQOEMKTVHVTA-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.59
Rot. Bonds11

About dimethyl 6,7-dioxododecanedioate

dimethyl 6,7-dioxododecanedioate (PubChem CID 71343651) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 6,7-dioxododecanedioate.

Molecular Properties

Compound Namedimethyl 6,7-dioxododecanedioate
PubChem CID71343651
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 6,7-dioxododecanedioate
SMILESCOC(=O)CCCCC(=O)C(=O)CCCCC(=O)OC
InChIInChI=1S/C14H22O6/c1-19-13(17)9-5-3-7-11(15)12(16)8-4-6-10-14(18)20-2/h3-10H2,1-2H3
InChIKeyMNEQOEMKTVHVTA-UHFFFAOYSA-N
XLogP1.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl 9-oxooctadecanedioate
CID 544455
barium(2+);bis(18-methoxy-18-oxooctadecanoate)
CID 176892597
methyl 20-bromoicosanoate
CID 155895697
methyl heptadecanoate
CID 15609
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,7-dioxododecanedioate?
The IUPAC name of dimethyl 6,7-dioxododecanedioate (CID 71343651) is dimethyl 6,7-dioxododecanedioate.
What is the SMILES notation for dimethyl 6,7-dioxododecanedioate?
The canonical SMILES for dimethyl 6,7-dioxododecanedioate is COC(=O)CCCCC(=O)C(=O)CCCCC(=O)OC.
What is the InChIKey of dimethyl 6,7-dioxododecanedioate?
The InChIKey is MNEQOEMKTVHVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-19-13(17)9-5-3-7-11(15)12(16)8-4-6-10-14(18)20-2/h3-10H2,1-2H3.
What are the key properties of dimethyl 6,7-dioxododecanedioate?
dimethyl 6,7-dioxododecanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,7-dioxododecanedioate is sourced from PubChem (CID 71343651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).