5-(3-methylphenoxy)pentanoic acid

C12H16O3 — CID 28971662

IUPAC5-(3-methylphenoxy)pentanoic acid
SMILESCc1cccc(OCCCCC(=O)O)c1
InChIInChI=1S/C12H16O3/c1-10-5-4-6-11(9-10)15-8-3-2-7-12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
InChIKeyAPBTWFGXWDJBPG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.63
Rot. Bonds6

About 5-(3-methylphenoxy)pentanoic acid

5-(3-methylphenoxy)pentanoic acid (PubChem CID 28971662) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-(3-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name5-(3-methylphenoxy)pentanoic acid
PubChem CID28971662
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-(3-methylphenoxy)pentanoic acid
SMILESCc1cccc(OCCCCC(=O)O)c1
InChIInChI=1S/C12H16O3/c1-10-5-4-6-11(9-10)15-8-3-2-7-12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
InChIKeyAPBTWFGXWDJBPG-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenoxy)pentanoic acid?
The IUPAC name of 5-(3-methylphenoxy)pentanoic acid (CID 28971662) is 5-(3-methylphenoxy)pentanoic acid.
What is the SMILES notation for 5-(3-methylphenoxy)pentanoic acid?
The canonical SMILES for 5-(3-methylphenoxy)pentanoic acid is Cc1cccc(OCCCCC(=O)O)c1.
What is the InChIKey of 5-(3-methylphenoxy)pentanoic acid?
The InChIKey is APBTWFGXWDJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10-5-4-6-11(9-10)15-8-3-2-7-12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14).
What are the key properties of 5-(3-methylphenoxy)pentanoic acid?
5-(3-methylphenoxy)pentanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenoxy)pentanoic acid is sourced from PubChem (CID 28971662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).