dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate

C16H25NO6 — CID 10520248

IUPACdimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate
SMILESCCCCCC(CC(=O)OC)(CC(=O)OC)C(C#N)C(=O)OC
InChIInChI=1S/C16H25NO6/c1-5-6-7-8-16(9-13(18)21-2,10-14(19)22-3)12(11-17)15(20)23-4/h12H,5-10H2,1-4H3
InChIKeyRFVZOOWEXIPHND-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.99
Rot. Bonds10

About dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate

dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate (PubChem CID 10520248) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate
PubChem CID10520248
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Namedimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate
SMILESCCCCCC(CC(=O)OC)(CC(=O)OC)C(C#N)C(=O)OC
InChIInChI=1S/C16H25NO6/c1-5-6-7-8-16(9-13(18)21-2,10-14(19)22-3)12(11-17)15(20)23-4/h12H,5-10H2,1-4H3
InChIKeyRFVZOOWEXIPHND-UHFFFAOYSA-N
XLogP1.99
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate?
The IUPAC name of dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate (CID 10520248) is dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate.
What is the SMILES notation for dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate?
The canonical SMILES for dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate is CCCCCC(CC(=O)OC)(CC(=O)OC)C(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate?
The InChIKey is RFVZOOWEXIPHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-5-6-7-8-16(9-13(18)21-2,10-14(19)22-3)12(11-17)15(20)23-4/h12H,5-10H2,1-4H3.
What are the key properties of dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate?
dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate has a molecular weight of 327.38 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate is sourced from PubChem (CID 10520248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).