(2R)-2-(4-cyanobutoxy)propanoic acid

C8H13NO3 — CID 104875176

IUPAC(2R)-2-(4-cyanobutoxy)propanoic acid
SMILESC[C@@H](OCCCCC#N)C(=O)O
InChIInChI=1S/C8H13NO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-4,6H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyBTSTVVGOKBSVSG-SSDOTTSWSA-N
MW171.20 g/mol
LogP1.17
Rot. Bonds6

About (2R)-2-(4-cyanobutoxy)propanoic acid

(2R)-2-(4-cyanobutoxy)propanoic acid (PubChem CID 104875176) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2R)-2-(4-cyanobutoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-cyanobutoxy)propanoic acid
PubChem CID104875176
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2R)-2-(4-cyanobutoxy)propanoic acid
SMILESC[C@@H](OCCCCC#N)C(=O)O
InChIInChI=1S/C8H13NO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-4,6H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyBTSTVVGOKBSVSG-SSDOTTSWSA-N
XLogP1.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-heptoxypropanoic acid
CID 22301798
2-(5-bromopentoxy)propanoic acid
CID 54133516
(2S)-2-but-3-ynoxypropanoic acid
CID 104876016
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
CID 104876020
2-[3-(propan-2-ylamino)propoxy]propanoic acid
CID 106939688
2-(2-fluoroethoxy)propanoic acid
CID 84648269
2-butoxypropanoic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87566742
2-(2-aminooxyethoxy)propanoic acid
CID 175557781
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
5-(1-phenylethoxy)pentanenitrile
CID 55136374
(2S)-2-(2-methylsulfanylethoxy)propanoic acid
CID 104875904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyanobutoxy)propanoic acid?
The IUPAC name of (2R)-2-(4-cyanobutoxy)propanoic acid (CID 104875176) is (2R)-2-(4-cyanobutoxy)propanoic acid.
What is the SMILES notation for (2R)-2-(4-cyanobutoxy)propanoic acid?
The canonical SMILES for (2R)-2-(4-cyanobutoxy)propanoic acid is C[C@@H](OCCCCC#N)C(=O)O.
What is the InChIKey of (2R)-2-(4-cyanobutoxy)propanoic acid?
The InChIKey is BTSTVVGOKBSVSG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(8(10)11)12-6-4-2-3-5-9/h7H,2-4,6H2,1H3,(H,10,11)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-cyanobutoxy)propanoic acid?
(2R)-2-(4-cyanobutoxy)propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyanobutoxy)propanoic acid is sourced from PubChem (CID 104875176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).