2-cyanooctyl 2-methylprop-2-enoate

C13H21NO2 — CID 139633451

IUPAC2-cyanooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C#N)CCCCCC
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-12(9-14)10-16-13(15)11(2)3/h12H,2,4-8,10H2,1,3H3
InChIKeyVAFKYRDFGCZNJX-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.22
Rot. Bonds8

About 2-cyanooctyl 2-methylprop-2-enoate

2-cyanooctyl 2-methylprop-2-enoate (PubChem CID 139633451) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-cyanooctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-cyanooctyl 2-methylprop-2-enoate
PubChem CID139633451
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-cyanooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C#N)CCCCCC
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-12(9-14)10-16-13(15)11(2)3/h12H,2,4-8,10H2,1,3H3
InChIKeyVAFKYRDFGCZNJX-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-cyanooctyl prop-2-enoate
CID 155665658
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-(2-methoxypropan-2-yl)decyl 2-methylprop-2-enoate
CID 150627541
2-(tripropoxymethyl)decyl 2-methylprop-2-enoate
CID 151527523
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188

Frequently Asked Questions

What is the IUPAC name of 2-cyanooctyl 2-methylprop-2-enoate?
The IUPAC name of 2-cyanooctyl 2-methylprop-2-enoate (CID 139633451) is 2-cyanooctyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-cyanooctyl 2-methylprop-2-enoate?
The canonical SMILES for 2-cyanooctyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C#N)CCCCCC.
What is the InChIKey of 2-cyanooctyl 2-methylprop-2-enoate?
The InChIKey is VAFKYRDFGCZNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-8-12(9-14)10-16-13(15)11(2)3/h12H,2,4-8,10H2,1,3H3.
What are the key properties of 2-cyanooctyl 2-methylprop-2-enoate?
2-cyanooctyl 2-methylprop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanooctyl 2-methylprop-2-enoate is sourced from PubChem (CID 139633451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).