5-cyanoheptanoic acid

C8H13NO2 — CID 13307606

IUPAC5-cyanoheptanoic acid
SMILESCCC(C#N)CCCC(=O)O
InChIInChI=1S/C8H13NO2/c1-2-7(6-9)4-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyBDZLSZYHWKXWEV-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.79
Rot. Bonds5

About 5-cyanoheptanoic acid

5-cyanoheptanoic acid (PubChem CID 13307606) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-cyanoheptanoic acid.

Molecular Properties

Compound Name5-cyanoheptanoic acid
PubChem CID13307606
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name5-cyanoheptanoic acid
SMILESCCC(C#N)CCCC(=O)O
InChIInChI=1S/C8H13NO2/c1-2-7(6-9)4-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyBDZLSZYHWKXWEV-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-4-Cyanocyclohexanecarboxylic acid
CID 10130061
2-Cyano-2-cyclopentylacetic acid
CID 14883540
3-Cyanocyclohexane-1-carboxylic acid
CID 18417098
2-(3-Cyanocyclohexyl)acetic acid
CID 82413848
trans-4-(Cyanomethyl)cyclohexanecarboxylic Acid
CID 83669089
2-Cyanooctadecanoic acid
CID 256074
5-Cyanohexanoic acid
CID 11126356
6-Cyanoheptanoic acid
CID 12743657
rac-(1R,2R)-2-cyanocyclohexane-1-carboxylic acid
CID 23423023
2-(3-Cyanocyclopentyl)acetic acid
CID 82416968
3-(p-Cyanophenyl)propionic acid
CID 175646573
Butyl-cyanessig
CID 255340

Frequently Asked Questions

What is the IUPAC name of 5-cyanoheptanoic acid?
The IUPAC name of 5-cyanoheptanoic acid (CID 13307606) is 5-cyanoheptanoic acid.
What is the SMILES notation for 5-cyanoheptanoic acid?
The canonical SMILES for 5-cyanoheptanoic acid is CCC(C#N)CCCC(=O)O.
What is the InChIKey of 5-cyanoheptanoic acid?
The InChIKey is BDZLSZYHWKXWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-7(6-9)4-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-cyanoheptanoic acid?
5-cyanoheptanoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyanoheptanoic acid is sourced from PubChem (CID 13307606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).