4-cyano-2-methylheptanoic acid

C9H15NO2 — CID 22948331

IUPAC4-cyano-2-methylheptanoic acid
SMILESCCCC(C#N)CC(C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-8(6-10)5-7(2)9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12)
InChIKeySSVJZNAEMYCDOY-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.04
Rot. Bonds5

About 4-cyano-2-methylheptanoic acid

4-cyano-2-methylheptanoic acid (PubChem CID 22948331) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-cyano-2-methylheptanoic acid.

Molecular Properties

Compound Name4-cyano-2-methylheptanoic acid
PubChem CID22948331
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-cyano-2-methylheptanoic acid
SMILESCCCC(C#N)CC(C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-8(6-10)5-7(2)9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12)
InChIKeySSVJZNAEMYCDOY-UHFFFAOYSA-N
XLogP2.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 159174397
CID 159174397
butane;2-cyanopropanoic acid
CID 87498788
2-ethylpentanenitrile;phosphoric acid;hydrate
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ethyl (3R)-3-cyanohexanoate
CID 129391759
4,5-dibutyl-2-methylnonanoic acid
CID 175503696
6-methyl-4-methylidene-2-propylheptanenitrile
CID 174255423
2,4-dimethyltetradecanoic acid
CID 5282697
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
5-chloro-2-methyloctanoic acid
CID 142757050
2-propylhexadecanenitrile
CID 54538320
2-cyanopentyl prop-2-enoate
CID 139708015
2-cyanopentyl benzoate
CID 123568699

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methylheptanoic acid?
The IUPAC name of 4-cyano-2-methylheptanoic acid (CID 22948331) is 4-cyano-2-methylheptanoic acid.
What is the SMILES notation for 4-cyano-2-methylheptanoic acid?
The canonical SMILES for 4-cyano-2-methylheptanoic acid is CCCC(C#N)CC(C)C(=O)O.
What is the InChIKey of 4-cyano-2-methylheptanoic acid?
The InChIKey is SSVJZNAEMYCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-8(6-10)5-7(2)9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-cyano-2-methylheptanoic acid?
4-cyano-2-methylheptanoic acid has a molecular weight of 169.22 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methylheptanoic acid is sourced from PubChem (CID 22948331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).