4-cyanobutyl 5-cyanopentanoate

C11H16N2O2 — CID 88549953

IUPAC4-cyanobutyl 5-cyanopentanoate
SMILESN#CCCCCOC(=O)CCCCC#N
InChIInChI=1S/C11H16N2O2/c12-8-4-1-3-7-11(14)15-10-6-2-5-9-13/h1-7,10H2
InChIKeyAUEAHIYHHIMLNX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds8

About 4-cyanobutyl 5-cyanopentanoate

4-cyanobutyl 5-cyanopentanoate (PubChem CID 88549953) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-cyanobutyl 5-cyanopentanoate.

Molecular Properties

Compound Name4-cyanobutyl 5-cyanopentanoate
PubChem CID88549953
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-cyanobutyl 5-cyanopentanoate
SMILESN#CCCCCOC(=O)CCCCC#N
InChIInChI=1S/C11H16N2O2/c12-8-4-1-3-7-11(14)15-10-6-2-5-9-13/h1-7,10H2
InChIKeyAUEAHIYHHIMLNX-UHFFFAOYSA-N
XLogP2.31
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyanobutyl 5-cyanopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
3-cyanopropyl hex-5-ynoate
CID 88551211
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
methyl 16-cyanohexadecanoate
CID 86171484
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
10-cyanodecanamide
CID 87916786
prop-2-ynyl 4-cyanobutanoate
CID 88550712
bis(4-chlorobutyl) hexanedioate
CID 21195037
10-bromodecyl 8-bromooctanoate
CID 71420607

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl 5-cyanopentanoate?
The IUPAC name of 4-cyanobutyl 5-cyanopentanoate (CID 88549953) is 4-cyanobutyl 5-cyanopentanoate.
What is the SMILES notation for 4-cyanobutyl 5-cyanopentanoate?
The canonical SMILES for 4-cyanobutyl 5-cyanopentanoate is N#CCCCCOC(=O)CCCCC#N.
What is the InChIKey of 4-cyanobutyl 5-cyanopentanoate?
The InChIKey is AUEAHIYHHIMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-8-4-1-3-7-11(14)15-10-6-2-5-9-13/h1-7,10H2.
What are the key properties of 4-cyanobutyl 5-cyanopentanoate?
4-cyanobutyl 5-cyanopentanoate has a molecular weight of 208.26 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 5-cyanopentanoate is sourced from PubChem (CID 88549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).