5-(4-cyanophenoxy)pentanoic acid

C12H13NO3 — CID 18767503

IUPAC5-(4-cyanophenoxy)pentanoic acid
SMILESN#Cc1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c13-9-10-4-6-11(7-5-10)16-8-2-1-3-12(14)15/h4-7H,1-3,8H2,(H,14,15)
InChIKeyCWIAMUXXBHAJDS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.19
Rot. Bonds6

About 5-(4-cyanophenoxy)pentanoic acid

5-(4-cyanophenoxy)pentanoic acid (PubChem CID 18767503) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-(4-cyanophenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(4-cyanophenoxy)pentanoic acid
PubChem CID18767503
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5-(4-cyanophenoxy)pentanoic acid
SMILESN#Cc1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c13-9-10-4-6-11(7-5-10)16-8-2-1-3-12(14)15/h4-7H,1-3,8H2,(H,14,15)
InChIKeyCWIAMUXXBHAJDS-UHFFFAOYSA-N
XLogP2.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.19
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

6-(4-cyanophenoxy)hexanoic acid
CID 22388922
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
CID 43238038
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
5-(4-iodophenoxy)pentanoic acid
CID 22915460
9-phenoxynonanoic acid
CID 15887638
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenoxy)pentanoic acid?
The IUPAC name of 5-(4-cyanophenoxy)pentanoic acid (CID 18767503) is 5-(4-cyanophenoxy)pentanoic acid.
What is the SMILES notation for 5-(4-cyanophenoxy)pentanoic acid?
The canonical SMILES for 5-(4-cyanophenoxy)pentanoic acid is N#Cc1ccc(OCCCCC(=O)O)cc1.
What is the InChIKey of 5-(4-cyanophenoxy)pentanoic acid?
The InChIKey is CWIAMUXXBHAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-9-10-4-6-11(7-5-10)16-8-2-1-3-12(14)15/h4-7H,1-3,8H2,(H,14,15).
What are the key properties of 5-(4-cyanophenoxy)pentanoic acid?
5-(4-cyanophenoxy)pentanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenoxy)pentanoic acid is sourced from PubChem (CID 18767503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).