2-(4-cyanophenoxy)-3-hydroxypentanoic acid

C12H13NO4 — CID 18408234

IUPAC2-(4-cyanophenoxy)-3-hydroxypentanoic acid
SMILESCCC(O)C(Oc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-10(14)11(12(15)16)17-9-5-3-8(7-13)4-6-9/h3-6,10-11,14H,2H2,1H3,(H,15,16)
InChIKeyLTRSNIMDHDZFDP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.16
Rot. Bonds5

About 2-(4-cyanophenoxy)-3-hydroxypentanoic acid

2-(4-cyanophenoxy)-3-hydroxypentanoic acid (PubChem CID 18408234) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-3-hydroxypentanoic acid
PubChem CID18408234
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4-cyanophenoxy)-3-hydroxypentanoic acid
SMILESCCC(O)C(Oc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-10(14)11(12(15)16)17-9-5-3-8(7-13)4-6-9/h3-6,10-11,14H,2H2,1H3,(H,15,16)
InChIKeyLTRSNIMDHDZFDP-UHFFFAOYSA-N
XLogP1.16
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
CID 62030456
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833675
2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500
3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
4-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107832580

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-3-hydroxypentanoic acid?
The IUPAC name of 2-(4-cyanophenoxy)-3-hydroxypentanoic acid (CID 18408234) is 2-(4-cyanophenoxy)-3-hydroxypentanoic acid.
What is the SMILES notation for 2-(4-cyanophenoxy)-3-hydroxypentanoic acid?
The canonical SMILES for 2-(4-cyanophenoxy)-3-hydroxypentanoic acid is CCC(O)C(Oc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-(4-cyanophenoxy)-3-hydroxypentanoic acid?
The InChIKey is LTRSNIMDHDZFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-10(14)11(12(15)16)17-9-5-3-8(7-13)4-6-9/h3-6,10-11,14H,2H2,1H3,(H,15,16).
What are the key properties of 2-(4-cyanophenoxy)-3-hydroxypentanoic acid?
2-(4-cyanophenoxy)-3-hydroxypentanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-3-hydroxypentanoic acid is sourced from PubChem (CID 18408234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).