2-cyano-5-ethyloct-2-enoic acid

C11H17NO2 — CID 154063775

IUPAC2-cyano-5-ethyloct-2-enoic acid
SMILESCCCC(CC)CC=C(C#N)C(=O)O
InChIInChI=1S/C11H17NO2/c1-3-5-9(4-2)6-7-10(8-12)11(13)14/h7,9H,3-6H2,1-2H3,(H,13,14)
InChIKeyBZYSCENXKANYQI-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.74
Rot. Bonds6

About 2-cyano-5-ethyloct-2-enoic acid

2-cyano-5-ethyloct-2-enoic acid (PubChem CID 154063775) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-cyano-5-ethyloct-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5-ethyloct-2-enoic acid
PubChem CID154063775
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-cyano-5-ethyloct-2-enoic acid
SMILESCCCC(CC)CC=C(C#N)C(=O)O
InChIInChI=1S/C11H17NO2/c1-3-5-9(4-2)6-7-10(8-12)11(13)14/h7,9H,3-6H2,1-2H3,(H,13,14)
InChIKeyBZYSCENXKANYQI-UHFFFAOYSA-N
XLogP2.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanopent-2-enoic acid
CID 53421663
(E)-4-chloro-2-cyanohex-2-enoic acid
CID 87486472
2-cyano-6-methylhept-2-enoic acid
CID 57060321
CID 139264803
CID 139264803
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
2-cyano-5-propoxypent-2-enoic acid
CID 90825047
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
2-cyano-9-methyldec-2-enoic acid
CID 148548830
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
3-ethylhexanal
CID 15829179
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-ethyloct-2-enoic acid?
The IUPAC name of 2-cyano-5-ethyloct-2-enoic acid (CID 154063775) is 2-cyano-5-ethyloct-2-enoic acid.
What is the SMILES notation for 2-cyano-5-ethyloct-2-enoic acid?
The canonical SMILES for 2-cyano-5-ethyloct-2-enoic acid is CCCC(CC)CC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-ethyloct-2-enoic acid?
The InChIKey is BZYSCENXKANYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-9(4-2)6-7-10(8-12)11(13)14/h7,9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-cyano-5-ethyloct-2-enoic acid?
2-cyano-5-ethyloct-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-ethyloct-2-enoic acid is sourced from PubChem (CID 154063775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).