methyl 2-cyano-6-methylideneoct-7-ynoate

C11H13NO2 — CID 11263988

IUPACmethyl 2-cyano-6-methylideneoct-7-ynoate
SMILESC#CC(=C)CCCC(C#N)C(=O)OC
InChIInChI=1S/C11H13NO2/c1-4-9(2)6-5-7-10(8-12)11(13)14-3/h1,10H,2,5-7H2,3H3
InChIKeyMVKWIKGSISGEGP-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-cyano-6-methylideneoct-7-ynoate

methyl 2-cyano-6-methylideneoct-7-ynoate (PubChem CID 11263988) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-cyano-6-methylideneoct-7-ynoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-methylideneoct-7-ynoate
PubChem CID11263988
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-cyano-6-methylideneoct-7-ynoate
SMILESC#CC(=C)CCCC(C#N)C(=O)OC
InChIInChI=1S/C11H13NO2/c1-4-9(2)6-5-7-10(8-12)11(13)14-3/h1,10H,2,5-7H2,3H3
InChIKeyMVKWIKGSISGEGP-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyanohept-6-ynoate
CID 15179027
methyl 5-bromo-2-cyanopentanoate
CID 101369397
methyl 2-cyanohept-6-enoate
CID 15363749
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
methyl 2-cyano-3-methoxypropanoate
CID 88578090
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
methyl 2-(2-hydroxyethyl)but-3-ynoate
CID 174599640
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
3,16-dimethylideneoctadeca-1,17-diyne
CID 10683495
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-methylideneoct-7-ynoate?
The IUPAC name of methyl 2-cyano-6-methylideneoct-7-ynoate (CID 11263988) is methyl 2-cyano-6-methylideneoct-7-ynoate.
What is the SMILES notation for methyl 2-cyano-6-methylideneoct-7-ynoate?
The canonical SMILES for methyl 2-cyano-6-methylideneoct-7-ynoate is C#CC(=C)CCCC(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-6-methylideneoct-7-ynoate?
The InChIKey is MVKWIKGSISGEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-9(2)6-5-7-10(8-12)11(13)14-3/h1,10H,2,5-7H2,3H3.
What are the key properties of methyl 2-cyano-6-methylideneoct-7-ynoate?
methyl 2-cyano-6-methylideneoct-7-ynoate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-methylideneoct-7-ynoate is sourced from PubChem (CID 11263988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).