(3S)-3-cyano-5-ethoxyhexanoic acid

C9H15NO3 — CID 87467266

IUPAC(3S)-3-cyano-5-ethoxyhexanoic acid
SMILESCCOC(C)C[C@H](C#N)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-13-7(2)4-8(6-10)5-9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyRQXKYTLWKYRKDW-MQWKRIRWSA-N
MW185.22 g/mol
LogP1.42
Rot. Bonds6

About (3S)-3-cyano-5-ethoxyhexanoic acid

(3S)-3-cyano-5-ethoxyhexanoic acid (PubChem CID 87467266) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3S)-3-cyano-5-ethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-cyano-5-ethoxyhexanoic acid
PubChem CID87467266
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3S)-3-cyano-5-ethoxyhexanoic acid
SMILESCCOC(C)C[C@H](C#N)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-13-7(2)4-8(6-10)5-9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyRQXKYTLWKYRKDW-MQWKRIRWSA-N
XLogP1.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-cyano-5-ethoxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-5-ethoxyhexanoic acid?
The IUPAC name of (3S)-3-cyano-5-ethoxyhexanoic acid (CID 87467266) is (3S)-3-cyano-5-ethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-cyano-5-ethoxyhexanoic acid?
The canonical SMILES for (3S)-3-cyano-5-ethoxyhexanoic acid is CCOC(C)C[C@H](C#N)CC(=O)O.
What is the InChIKey of (3S)-3-cyano-5-ethoxyhexanoic acid?
The InChIKey is RQXKYTLWKYRKDW-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-7(2)4-8(6-10)5-9(11)12/h7-8H,3-5H2,1-2H3,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of (3S)-3-cyano-5-ethoxyhexanoic acid?
(3S)-3-cyano-5-ethoxyhexanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-5-ethoxyhexanoic acid is sourced from PubChem (CID 87467266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).