2-(4-phenylbutoxy)acetic acid

C12H16O3 — CID 24769508

IUPAC2-(4-phenylbutoxy)acetic acid
SMILESO=C(O)COCCCCc1ccccc1
InChIInChI=1S/C12H16O3/c13-12(14)10-15-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeySUSBNVUPOYOEEU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.11
Rot. Bonds7

About 2-(4-phenylbutoxy)acetic acid

2-(4-phenylbutoxy)acetic acid (PubChem CID 24769508) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(4-phenylbutoxy)acetic acid.

Molecular Properties

Compound Name2-(4-phenylbutoxy)acetic acid
PubChem CID24769508
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(4-phenylbutoxy)acetic acid
SMILESO=C(O)COCCCCc1ccccc1
InChIInChI=1S/C12H16O3/c13-12(14)10-15-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)
InChIKeySUSBNVUPOYOEEU-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-phenylbutoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-[2-(3-phenylpropylcarbamoylamino)ethoxy]acetic acid
CID 79463144
4-(8-bromooctoxy)butylbenzene
CID 67807190
8-phenyloctyl carbamate
CID 67180735
6-ethoxyhexylbenzene
CID 54300935
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
1-bromo-4-(3-phenylpropoxy)butan-2-one
CID 135222288
15-phenylpentadecanoic acid
CID 2737151
4-phenylbutylbenzene
CID 141301927
5-pentoxypentylbenzene
CID 19046566
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutoxy)acetic acid?
The IUPAC name of 2-(4-phenylbutoxy)acetic acid (CID 24769508) is 2-(4-phenylbutoxy)acetic acid.
What is the SMILES notation for 2-(4-phenylbutoxy)acetic acid?
The canonical SMILES for 2-(4-phenylbutoxy)acetic acid is O=C(O)COCCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutoxy)acetic acid?
The InChIKey is SUSBNVUPOYOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-12(14)10-15-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14).
What are the key properties of 2-(4-phenylbutoxy)acetic acid?
2-(4-phenylbutoxy)acetic acid has a molecular weight of 208.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutoxy)acetic acid is sourced from PubChem (CID 24769508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).