13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid

C24H38O6 — CID 18795889

IUPAC13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
SMILESCc1cccc(OCCCCCCCCCCCCC(=O)O)c1OCCCC(=O)O
InChIInChI=1S/C24H38O6/c1-20-14-12-15-21(24(20)30-19-13-17-23(27)28)29-18-11-9-7-5-3-2-4-6-8-10-16-22(25)26/h12,14-15H,2-11,13,16-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyZOANYDSDDWBHSQ-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.99
Rot. Bonds19

About 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid

13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid (PubChem CID 18795889) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid.

Molecular Properties

Compound Name13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
PubChem CID18795889
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
SMILESCc1cccc(OCCCCCCCCCCCCC(=O)O)c1OCCCC(=O)O
InChIInChI=1S/C24H38O6/c1-20-14-12-15-21(24(20)30-19-13-17-23(27)28)29-18-11-9-7-5-3-2-4-6-8-10-16-22(25)26/h12,14-15H,2-11,13,16-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyZOANYDSDDWBHSQ-UHFFFAOYSA-N
XLogP5.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.99
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

11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
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 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid?
The IUPAC name of 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid (CID 18795889) is 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid.
What is the SMILES notation for 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid?
The canonical SMILES for 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid is Cc1cccc(OCCCCCCCCCCCCC(=O)O)c1OCCCC(=O)O.
What is the InChIKey of 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid?
The InChIKey is ZOANYDSDDWBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-20-14-12-15-21(24(20)30-19-13-17-23(27)28)29-18-11-9-7-5-3-2-4-6-8-10-16-22(25)26/h12,14-15H,2-11,13,16-19H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid?
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid has a molecular weight of 422.56 g/mol, XLogP of 5.99, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid is sourced from PubChem (CID 18795889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).