2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid

C26H44O8S — CID 24995430

IUPAC2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)ccc1OCCOCCOCCOCCCCCCCCCCCS
InChIInChI=1S/C26H44O8S/c1-29-25-21-23(34-22-26(27)28)11-12-24(25)33-19-18-32-17-16-31-15-14-30-13-9-7-5-3-2-4-6-8-10-20-35/h11-12,21,35H,2-10,13-20,22H2,1H3,(H,27,28)
InChIKeyUBTTWUJLLQWMRA-UHFFFAOYSA-N
MW516.70 g/mol
LogP5.03
Rot. Bonds25

About 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid

2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid (PubChem CID 24995430) has the molecular formula C26H44O8S and a molecular weight of 516.70 g/mol. Its IUPAC name is 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid
PubChem CID24995430
Molecular FormulaC26H44O8S
Molecular Weight516.70 g/mol
Exact Mass516.28
IUPAC Name2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)ccc1OCCOCCOCCOCCCCCCCCCCCS
InChIInChI=1S/C26H44O8S/c1-29-25-21-23(34-22-26(27)28)11-12-24(25)33-19-18-32-17-16-31-15-14-30-13-9-7-5-3-2-4-6-8-10-20-35/h11-12,21,35H,2-10,13-20,22H2,1H3,(H,27,28)
InChIKeyUBTTWUJLLQWMRA-UHFFFAOYSA-N
XLogP5.03
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.70
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
2-[2-[2-[2-[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 154729983
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101236867
5-(carboxymethoxy)-2-[2-(carboxymethoxy)ethoxy]benzoic acid
CID 59205623
6-(4-ethyl-2-methoxyphenoxy)hexane-1-thiol
CID 107669500
9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol
CID 107669491
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid (CID 24995430) is 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid is COc1cc(OCC(=O)O)ccc1OCCOCCOCCOCCCCCCCCCCCS.
What is the InChIKey of 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid?
The InChIKey is UBTTWUJLLQWMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8S/c1-29-25-21-23(34-22-26(27)28)11-12-24(25)33-19-18-32-17-16-31-15-14-30-13-9-7-5-3-2-4-6-8-10-20-35/h11-12,21,35H,2-10,13-20,22H2,1H3,(H,27,28).
What are the key properties of 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid?
2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid has a molecular weight of 516.70 g/mol, XLogP of 5.03, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 24995430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).