(6-cyanooctylideneamino) acetate

C11H18N2O2 — CID 118511275

IUPAC(6-cyanooctylideneamino) acetate
SMILESCCC(C#N)CCCCC=NOC(C)=O
InChIInChI=1S/C11H18N2O2/c1-3-11(9-12)7-5-4-6-8-13-15-10(2)14/h8,11H,3-7H2,1-2H3
InChIKeyIPBGWEOIIFQIFU-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.65
Rot. Bonds7

About (6-cyanooctylideneamino) acetate

(6-cyanooctylideneamino) acetate (PubChem CID 118511275) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (6-cyanooctylideneamino) acetate.

Molecular Properties

Compound Name(6-cyanooctylideneamino) acetate
PubChem CID118511275
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(6-cyanooctylideneamino) acetate
SMILESCCC(C#N)CCCCC=NOC(C)=O
InChIInChI=1S/C11H18N2O2/c1-3-11(9-12)7-5-4-6-8-13-15-10(2)14/h8,11H,3-7H2,1-2H3
InChIKeyIPBGWEOIIFQIFU-UHFFFAOYSA-N
XLogP2.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-cyclononylmethylideneamino] acetate
CID 87078675
[(E)-cycloheptylmethylideneamino] acetate
CID 87078684
[(E)-cyclooctylmethylideneamino] acetate
CID 87078937
[(E)-6-cyanononan-3-ylideneamino] acetate
CID 118511280
[(E)-5-cyanooctan-3-ylideneamino] acetate
CID 118511311
(9-Cyanononylideneamino) acetate
CID 118511312
(3-Cyanopentylideneamino) acetate
CID 118511322
(6-Cyanoheptylideneamino) acetate
CID 118511334
[(E)-(4-cyanocyclooctyl)methylideneamino] acetate
CID 118511384
[(E)-(2-cyanocyclopentyl)methylideneamino] acetate
CID 118511446
[(E)-(3-cyanocyclohexyl)methylideneamino] acetate
CID 118511455
[(E)-5-cyanooctan-2-ylideneamino] acetate
CID 118511473

Frequently Asked Questions

What is the IUPAC name of (6-cyanooctylideneamino) acetate?
The IUPAC name of (6-cyanooctylideneamino) acetate (CID 118511275) is (6-cyanooctylideneamino) acetate.
What is the SMILES notation for (6-cyanooctylideneamino) acetate?
The canonical SMILES for (6-cyanooctylideneamino) acetate is CCC(C#N)CCCCC=NOC(C)=O.
What is the InChIKey of (6-cyanooctylideneamino) acetate?
The InChIKey is IPBGWEOIIFQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-11(9-12)7-5-4-6-8-13-15-10(2)14/h8,11H,3-7H2,1-2H3.
What are the key properties of (6-cyanooctylideneamino) acetate?
(6-cyanooctylideneamino) acetate has a molecular weight of 210.28 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanooctylideneamino) acetate is sourced from PubChem (CID 118511275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).