dimethyl 3-cyanopentanedioate

C8H11NO4 — CID 14911868

IUPACdimethyl 3-cyanopentanedioate
SMILESCOC(=O)CC(C#N)CC(=O)OC
InChIInChI=1S/C8H11NO4/c1-12-7(10)3-6(5-9)4-8(11)13-2/h6H,3-4H2,1-2H3
InChIKeyAPOYNGKZYSHXDO-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.25
Rot. Bonds4

About dimethyl 3-cyanopentanedioate

dimethyl 3-cyanopentanedioate (PubChem CID 14911868) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is dimethyl 3-cyanopentanedioate.

Molecular Properties

Compound Namedimethyl 3-cyanopentanedioate
PubChem CID14911868
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namedimethyl 3-cyanopentanedioate
SMILESCOC(=O)CC(C#N)CC(=O)OC
InChIInChI=1S/C8H11NO4/c1-12-7(10)3-6(5-9)4-8(11)13-2/h6H,3-4H2,1-2H3
InChIKeyAPOYNGKZYSHXDO-UHFFFAOYSA-N
XLogP0.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 4-cyanohexanoate
CID 13096120
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
methyl 4-cyano-3-methylbutanoate
CID 83479099
ethyl (3R)-3-cyanohexanoate
CID 129391759
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 4,4-dicyanobutanoate
CID 14027172
methyl 3,3-dichloropropanoate
CID 522760
azane;3-cyanopentanedioic acid
CID 175179409
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-4-hydroxybutanoate
CID 59528037

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-cyanopentanedioate?
The IUPAC name of dimethyl 3-cyanopentanedioate (CID 14911868) is dimethyl 3-cyanopentanedioate.
What is the SMILES notation for dimethyl 3-cyanopentanedioate?
The canonical SMILES for dimethyl 3-cyanopentanedioate is COC(=O)CC(C#N)CC(=O)OC.
What is the InChIKey of dimethyl 3-cyanopentanedioate?
The InChIKey is APOYNGKZYSHXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-12-7(10)3-6(5-9)4-8(11)13-2/h6H,3-4H2,1-2H3.
What are the key properties of dimethyl 3-cyanopentanedioate?
dimethyl 3-cyanopentanedioate has a molecular weight of 185.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-cyanopentanedioate is sourced from PubChem (CID 14911868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).