methyl 2-cyano-2-hexyloctanoate

C16H29NO2 — CID 11637559

IUPACmethyl 2-cyano-2-hexyloctanoate
SMILESCCCCCCC(C#N)(CCCCCC)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-4-6-8-10-12-16(14-17,15(18)19-3)13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyJPMQNMYYYNFMOA-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.61
Rot. Bonds11

About methyl 2-cyano-2-hexyloctanoate

methyl 2-cyano-2-hexyloctanoate (PubChem CID 11637559) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is methyl 2-cyano-2-hexyloctanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-hexyloctanoate
PubChem CID11637559
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Namemethyl 2-cyano-2-hexyloctanoate
SMILESCCCCCCC(C#N)(CCCCCC)C(=O)OC
InChIInChI=1S/C16H29NO2/c1-4-6-8-10-12-16(14-17,15(18)19-3)13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyJPMQNMYYYNFMOA-UHFFFAOYSA-N
XLogP4.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Ethyl 2-(1-cyanocyclohexyl)acetate
CID 10965422
Methyl 15-cyanopentadecanoate
CID 85756565
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Sodium 2-cyano-3,7,11-trimethyldodecanoate
CID 23693335
Methyl 2-cyano-2-propylpentanoate
CID 12349932
Ethyl 2-cyanononanoate
CID 276533
Ethyl 2-cyano-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decanoate
CID 88119779
Ethyl 2-butyl-2-cyanohexanoate
CID 296279
Methyl 1-cyanocycloheptane-1-carboxylate
CID 61561391
Dimethyl 3,3-dicyanopimelate
CID 118804715

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-hexyloctanoate?
The IUPAC name of methyl 2-cyano-2-hexyloctanoate (CID 11637559) is methyl 2-cyano-2-hexyloctanoate.
What is the SMILES notation for methyl 2-cyano-2-hexyloctanoate?
The canonical SMILES for methyl 2-cyano-2-hexyloctanoate is CCCCCCC(C#N)(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-hexyloctanoate?
The InChIKey is JPMQNMYYYNFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-4-6-8-10-12-16(14-17,15(18)19-3)13-11-9-7-5-2/h4-13H2,1-3H3.
What are the key properties of methyl 2-cyano-2-hexyloctanoate?
methyl 2-cyano-2-hexyloctanoate has a molecular weight of 267.41 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-hexyloctanoate is sourced from PubChem (CID 11637559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).