6-[3-(2-phenylethoxy)phenyl]hexanoic acid

C20H24O3 — CID 139921744

IUPAC6-[3-(2-phenylethoxy)phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C20H24O3/c21-20(22)13-6-2-5-10-18-11-7-12-19(16-18)23-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,16H,2,5-6,10,13-15H2,(H,21,22)
InChIKeyMWUJUQRDOYZXJW-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.50
Rot. Bonds10

About 6-[3-(2-phenylethoxy)phenyl]hexanoic acid

6-[3-(2-phenylethoxy)phenyl]hexanoic acid (PubChem CID 139921744) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 6-[3-(2-phenylethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(2-phenylethoxy)phenyl]hexanoic acid
PubChem CID139921744
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name6-[3-(2-phenylethoxy)phenyl]hexanoic acid
SMILESO=C(O)CCCCCc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C20H24O3/c21-20(22)13-6-2-5-10-18-11-7-12-19(16-18)23-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,16H,2,5-6,10,13-15H2,(H,21,22)
InChIKeyMWUJUQRDOYZXJW-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.50
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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Related Compounds

5-[3-(2-thiophen-3-ylethoxy)phenyl]pentanoic acid
CID 139921995
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
15-phenylpentadecanoic acid
CID 2737151
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
9-phenoxynonanoic acid
CID 15887638
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
CID 139921722
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-phenylethoxy)phenyl]hexanoic acid?
The IUPAC name of 6-[3-(2-phenylethoxy)phenyl]hexanoic acid (CID 139921744) is 6-[3-(2-phenylethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 6-[3-(2-phenylethoxy)phenyl]hexanoic acid?
The canonical SMILES for 6-[3-(2-phenylethoxy)phenyl]hexanoic acid is O=C(O)CCCCCc1cccc(OCCc2ccccc2)c1.
What is the InChIKey of 6-[3-(2-phenylethoxy)phenyl]hexanoic acid?
The InChIKey is MWUJUQRDOYZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c21-20(22)13-6-2-5-10-18-11-7-12-19(16-18)23-15-14-17-8-3-1-4-9-17/h1,3-4,7-9,11-12,16H,2,5-6,10,13-15H2,(H,21,22).
What are the key properties of 6-[3-(2-phenylethoxy)phenyl]hexanoic acid?
6-[3-(2-phenylethoxy)phenyl]hexanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-phenylethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 139921744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).