ethenyl 2-cyano-7,7-dimethyloctanoate

C13H21NO2 — CID 168867753

IUPACethenyl 2-cyano-7,7-dimethyloctanoate
SMILESC=COC(=O)C(C#N)CCCCC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-16-12(15)11(10-14)8-6-7-9-13(2,3)4/h5,11H,1,6-9H2,2-4H3
InChIKeyMJGMFDQTNINCBD-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.42
Rot. Bonds6

About ethenyl 2-cyano-7,7-dimethyloctanoate

ethenyl 2-cyano-7,7-dimethyloctanoate (PubChem CID 168867753) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethenyl 2-cyano-7,7-dimethyloctanoate.

Molecular Properties

Compound Nameethenyl 2-cyano-7,7-dimethyloctanoate
PubChem CID168867753
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethenyl 2-cyano-7,7-dimethyloctanoate
SMILESC=COC(=O)C(C#N)CCCCC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-16-12(15)11(10-14)8-6-7-9-13(2,3)4/h5,11H,1,6-9H2,2-4H3
InChIKeyMJGMFDQTNINCBD-UHFFFAOYSA-N
XLogP3.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-cyanodecanoate
CID 14468567
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethenyl 2-octyldecanoate
CID 88608702
ethenyl 22,22-dimethyltricosanoate
CID 141448419
methyl 2-cyanohept-6-enoate
CID 15363749
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 154418165
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492
14,14-dimethylpentadec-1-en-6-yl 2-methylpropanoate
CID 142528980
methyl 5-bromo-2-cyanopentanoate
CID 101369397

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-cyano-7,7-dimethyloctanoate?
The IUPAC name of ethenyl 2-cyano-7,7-dimethyloctanoate (CID 168867753) is ethenyl 2-cyano-7,7-dimethyloctanoate.
What is the SMILES notation for ethenyl 2-cyano-7,7-dimethyloctanoate?
The canonical SMILES for ethenyl 2-cyano-7,7-dimethyloctanoate is C=COC(=O)C(C#N)CCCCC(C)(C)C.
What is the InChIKey of ethenyl 2-cyano-7,7-dimethyloctanoate?
The InChIKey is MJGMFDQTNINCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-16-12(15)11(10-14)8-6-7-9-13(2,3)4/h5,11H,1,6-9H2,2-4H3.
What are the key properties of ethenyl 2-cyano-7,7-dimethyloctanoate?
ethenyl 2-cyano-7,7-dimethyloctanoate has a molecular weight of 223.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-cyano-7,7-dimethyloctanoate is sourced from PubChem (CID 168867753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).