dimethyl pentanedioate

C7H12O4 — CID 14242

IUPACdimethyl pentanedioate
SMILESCOC(=O)CCCC(=O)OC
InChIInChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
InChIKeyXTDYIOOONNVFMA-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds4

About dimethyl pentanedioate

dimethyl pentanedioate (PubChem CID 14242) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is dimethyl pentanedioate.

Molecular Properties

Compound Namedimethyl pentanedioate
PubChem CID14242
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namedimethyl pentanedioate
SMILESCOC(=O)CCCC(=O)OC
InChIInChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
InChIKeyXTDYIOOONNVFMA-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Monomethyl glutarate
CID 73917
Diethyl glutarate
CID 13163
Dimethyl 3-oxoglutarate
CID 74591
Dibutyl glutarate
CID 81101
Dimethyl methylglutarate
CID 118086
CID 23322899
CID 23322899
Ethyl hydrogen glutarate
CID 66114
Dimethyl 3-methylglutarate
CID 519624
Pentanedioic acid, ethyl methyl ester
CID 533712
Dipropyl glutarate
CID 74407
Dipentyl glutarate
CID 3016634
Pentanedioic acid, 1-methyl ester, lithium salt (1:1)
CID 23686643

Frequently Asked Questions

What is the IUPAC name of dimethyl pentanedioate?
The IUPAC name of dimethyl pentanedioate (CID 14242) is dimethyl pentanedioate.
What is the SMILES notation for dimethyl pentanedioate?
The canonical SMILES for dimethyl pentanedioate is COC(=O)CCCC(=O)OC.
What is the InChIKey of dimethyl pentanedioate?
The InChIKey is XTDYIOOONNVFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3.
What are the key properties of dimethyl pentanedioate?
dimethyl pentanedioate has a molecular weight of 160.17 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl pentanedioate is sourced from PubChem (CID 14242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).