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

C9H15NO3 — CID 87467265

IUPAC(5S)-3-cyano-5-ethoxyhexanoic acid
SMILESCCO[C@@H](C)CC(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-JAMMHHFISA-N
MW185.22 g/mol
LogP1.42
Rot. Bonds6

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

(5S)-3-cyano-5-ethoxyhexanoic acid (PubChem CID 87467265) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (5S)-3-cyano-5-ethoxyhexanoic acid.

Molecular Properties

Compound Name(5S)-3-cyano-5-ethoxyhexanoic acid
PubChem CID87467265
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(5S)-3-cyano-5-ethoxyhexanoic acid
SMILESCCO[C@@H](C)CC(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-JAMMHHFISA-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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-cyano-5-ethoxyhexanoic acid?
The IUPAC name of (5S)-3-cyano-5-ethoxyhexanoic acid (CID 87467265) is (5S)-3-cyano-5-ethoxyhexanoic acid.
What is the SMILES notation for (5S)-3-cyano-5-ethoxyhexanoic acid?
The canonical SMILES for (5S)-3-cyano-5-ethoxyhexanoic acid is CCO[C@@H](C)CC(C#N)CC(=O)O.
What is the InChIKey of (5S)-3-cyano-5-ethoxyhexanoic acid?
The InChIKey is RQXKYTLWKYRKDW-JAMMHHFISA-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 (5S)-3-cyano-5-ethoxyhexanoic acid?
(5S)-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 (5S)-3-cyano-5-ethoxyhexanoic acid is sourced from PubChem (CID 87467265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).