11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid

C22H34O6 — CID 18796148

IUPAC11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
SMILESCc1cccc(OCCCC(=O)O)c1OCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H34O6/c1-18-12-10-13-19(27-17-11-15-21(25)26)22(18)28-16-9-7-5-3-2-4-6-8-14-20(23)24/h10,12-13H,2-9,11,14-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyJSZDJHYKWRSWCQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.21
Rot. Bonds17

About 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid

11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid (PubChem CID 18796148) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid.

Molecular Properties

Compound Name11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
PubChem CID18796148
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
SMILESCc1cccc(OCCCC(=O)O)c1OCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H34O6/c1-18-12-10-13-19(27-17-11-15-21(25)26)22(18)28-16-9-7-5-3-2-4-6-8-14-20(23)24/h10,12-13H,2-9,11,14-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyJSZDJHYKWRSWCQ-UHFFFAOYSA-N
XLogP5.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
7-(2-methylphenoxy)heptanoic acid
CID 92930643
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
7-(2-bromophenoxy)heptanoic acid
CID 39423766
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid?
The IUPAC name of 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid (CID 18796148) is 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid.
What is the SMILES notation for 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid?
The canonical SMILES for 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid is Cc1cccc(OCCCC(=O)O)c1OCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid?
The InChIKey is JSZDJHYKWRSWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-18-12-10-13-19(27-17-11-15-21(25)26)22(18)28-16-9-7-5-3-2-4-6-8-14-20(23)24/h10,12-13H,2-9,11,14-17H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid?
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid has a molecular weight of 394.51 g/mol, XLogP of 5.21, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid is sourced from PubChem (CID 18796148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).