2-(1-cyanopropylidene)octanoic acid

C12H19NO2 — CID 87122961

IUPAC2-(1-cyanopropylidene)octanoic acid
SMILESCCCCCCC(C(=O)O)=C(C#N)CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-11(12(14)15)10(4-2)9-13/h3-8H2,1-2H3,(H,14,15)
InChIKeySWGHPYSVUAIGSL-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.27
Rot. Bonds7

About 2-(1-cyanopropylidene)octanoic acid

2-(1-cyanopropylidene)octanoic acid (PubChem CID 87122961) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(1-cyanopropylidene)octanoic acid.

Molecular Properties

Compound Name2-(1-cyanopropylidene)octanoic acid
PubChem CID87122961
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(1-cyanopropylidene)octanoic acid
SMILESCCCCCCC(C(=O)O)=C(C#N)CC
InChIInChI=1S/C12H19NO2/c1-3-5-6-7-8-11(12(14)15)10(4-2)9-13/h3-8H2,1-2H3,(H,14,15)
InChIKeySWGHPYSVUAIGSL-UHFFFAOYSA-N
XLogP3.27
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cyano-2-ethylnon-2-enoic acid
CID 87122960
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-butan-2-ylideneoctanoic acid
CID 173391437
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
CID 146222272
henicosanoyl cyanide
CID 54273514
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
2,3-diethylnon-2-enoic acid
CID 150517342

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropylidene)octanoic acid?
The IUPAC name of 2-(1-cyanopropylidene)octanoic acid (CID 87122961) is 2-(1-cyanopropylidene)octanoic acid.
What is the SMILES notation for 2-(1-cyanopropylidene)octanoic acid?
The canonical SMILES for 2-(1-cyanopropylidene)octanoic acid is CCCCCCC(C(=O)O)=C(C#N)CC.
What is the InChIKey of 2-(1-cyanopropylidene)octanoic acid?
The InChIKey is SWGHPYSVUAIGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-5-6-7-8-11(12(14)15)10(4-2)9-13/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-cyanopropylidene)octanoic acid?
2-(1-cyanopropylidene)octanoic acid has a molecular weight of 209.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropylidene)octanoic acid is sourced from PubChem (CID 87122961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).