2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid

C22H26O6 — CID 170991770

IUPAC2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid
SMILESCCCCC(CCC)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C22H26O6/c1-3-5-15-22(14-4-2,27-18-12-8-6-10-16(18)20(23)24)28-19-13-9-7-11-17(19)21(25)26/h6-13H,3-5,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZVAVLVVQMUWIEP-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.23
Rot. Bonds11

About 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid

2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid (PubChem CID 170991770) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid
PubChem CID170991770
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid
SMILESCCCCC(CCC)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C22H26O6/c1-3-5-15-22(14-4-2,27-18-12-8-6-10-16(18)20(23)24)28-19-13-9-7-11-17(19)21(25)26/h6-13H,3-5,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZVAVLVVQMUWIEP-UHFFFAOYSA-N
XLogP5.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,7-dimethyloctan-3-yloxy)benzoic acid
CID 175824429
2-butoxybenzoic acid;carbonic acid
CID 137455653
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
CID 142693324
decane;phthalic acid
CID 158763790
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
CID 161061967
2-[(2-pentylphenyl)methoxy]benzoic acid
CID 67780957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid?
The IUPAC name of 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid (CID 170991770) is 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid.
What is the SMILES notation for 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid?
The canonical SMILES for 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid is CCCCC(CCC)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid?
The InChIKey is ZVAVLVVQMUWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-3-5-15-22(14-4-2,27-18-12-8-6-10-16(18)20(23)24)28-19-13-9-7-11-17(19)21(25)26/h6-13H,3-5,14-15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid?
2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid has a molecular weight of 386.44 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid is sourced from PubChem (CID 170991770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).