2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid

C26H34O8 — CID 15369029

IUPAC2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccccc1OCCOc1ccccc1OC(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H34O8/c1-3-5-11-23(25(27)28)33-21-15-9-7-13-19(21)31-17-18-32-20-14-8-10-16-22(20)34-24(26(29)30)12-6-4-2/h7-10,13-16,23-24H,3-6,11-12,17-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySQKPPUFKJJCNQB-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.19
Rot. Bonds17

About 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid

2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid (PubChem CID 15369029) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
PubChem CID15369029
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccccc1OCCOc1ccccc1OC(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H34O8/c1-3-5-11-23(25(27)28)33-21-15-9-7-13-19(21)31-17-18-32-20-14-8-10-16-22(20)34-24(26(29)30)12-6-4-2/h7-10,13-16,23-24H,3-6,11-12,17-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySQKPPUFKJJCNQB-UHFFFAOYSA-N
XLogP5.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.19
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-(2-propoxyphenoxy)hexanoic acid
CID 113373450
2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
(2R)-5-phenyl-2-(2-phenylmethoxyphenoxy)pentanoic acid
CID 126455555
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
(2S)-2-(2-fluorophenoxy)pentanoic acid
CID 40801009
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid?
The IUPAC name of 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid (CID 15369029) is 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid.
What is the SMILES notation for 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid?
The canonical SMILES for 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid is CCCCC(Oc1ccccc1OCCOc1ccccc1OC(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid?
The InChIKey is SQKPPUFKJJCNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-3-5-11-23(25(27)28)33-21-15-9-7-13-19(21)31-17-18-32-20-14-8-10-16-22(20)34-24(26(29)30)12-6-4-2/h7-10,13-16,23-24H,3-6,11-12,17-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid?
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid has a molecular weight of 474.55 g/mol, XLogP of 5.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid is sourced from PubChem (CID 15369029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).