8-cyanooct-5-enoic acid

C9H13NO2 — CID 71348210

IUPAC8-cyanooct-5-enoic acid
SMILESN#CCCC=CCCCC(=O)O
InChIInChI=1S/C9H13NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2H,3-7H2,(H,11,12)
InChIKeyYPUXGKWWGWBRHI-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.10
Rot. Bonds6

About 8-cyanooct-5-enoic acid

8-cyanooct-5-enoic acid (PubChem CID 71348210) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 8-cyanooct-5-enoic acid.

Molecular Properties

Compound Name8-cyanooct-5-enoic acid
PubChem CID71348210
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name8-cyanooct-5-enoic acid
SMILESN#CCCC=CCCCC(=O)O
InChIInChI=1S/C9H13NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2H,3-7H2,(H,11,12)
InChIKeyYPUXGKWWGWBRHI-UHFFFAOYSA-N
XLogP2.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-dodec-5-enedioic acid
CID 86751837
8-hydroxyoct-5-enoic acid
CID 86081855
oct-3-enedioic acid
CID 162155605
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-7-iodohept-5-enoic acid
CID 88643089
(E)-7-bromohept-5-enoic acid
CID 21298898
tetradeca-5,8-dienedioic acid
CID 54091580
14-hydroxytetradec-5-enoic acid
CID 78383968
20-hydroxyicosa-5,14-dienoic acid
CID 85146176

Frequently Asked Questions

What is the IUPAC name of 8-cyanooct-5-enoic acid?
The IUPAC name of 8-cyanooct-5-enoic acid (CID 71348210) is 8-cyanooct-5-enoic acid.
What is the SMILES notation for 8-cyanooct-5-enoic acid?
The canonical SMILES for 8-cyanooct-5-enoic acid is N#CCCC=CCCCC(=O)O.
What is the InChIKey of 8-cyanooct-5-enoic acid?
The InChIKey is YPUXGKWWGWBRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-2H,3-7H2,(H,11,12).
What are the key properties of 8-cyanooct-5-enoic acid?
8-cyanooct-5-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyanooct-5-enoic acid is sourced from PubChem (CID 71348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).