2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid

C28H38O8 — CID 139839554

IUPAC2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCCCCCCCCCCOc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C28H38O8/c29-27(30)21-35-25-15-11-23(12-16-25)33-19-9-7-5-3-1-2-4-6-8-10-20-34-24-13-17-26(18-14-24)36-22-28(31)32/h11-18H,1-10,19-22H2,(H,29,30)(H,31,32)
InChIKeyRQLVLQMOFNUQFB-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.97
Rot. Bonds21

About 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid

2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid (PubChem CID 139839554) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
PubChem CID139839554
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCCCCCCCCCCCOc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C28H38O8/c29-27(30)21-35-25-15-11-23(12-16-25)33-19-9-7-5-3-1-2-4-6-8-10-20-34-24-13-17-26(18-14-24)36-22-28(31)32/h11-18H,1-10,19-22H2,(H,29,30)(H,31,32)
InChIKeyRQLVLQMOFNUQFB-UHFFFAOYSA-N
XLogP5.97
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-phenoxyacetic acid;titanium
CID 174896747
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
CID 70558377
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
9-phenoxynonanoic acid
CID 15887638
2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
CID 54073970
2-(4-octylphenoxy)acetic acid
CID 27145

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid (CID 139839554) is 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCCCCCCCCCCCCOc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid?
The InChIKey is RQLVLQMOFNUQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c29-27(30)21-35-25-15-11-23(12-16-25)33-19-9-7-5-3-1-2-4-6-8-10-20-34-24-13-17-26(18-14-24)36-22-28(31)32/h11-18H,1-10,19-22H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid?
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid has a molecular weight of 502.60 g/mol, XLogP of 5.97, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid is sourced from PubChem (CID 139839554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).