5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid

C20H30O6 — CID 13050531

IUPAC5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cccc(OCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C20H30O6/c1-19(2,17(21)22)10-6-12-25-15-8-5-9-16(14-15)26-13-7-11-20(3,4)18(23)24/h5,8-9,14H,6-7,10-13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyIDWTWYKACRUHJO-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.23
Rot. Bonds12

About 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid

5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 13050531) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid
PubChem CID13050531
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1cccc(OCCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C20H30O6/c1-19(2,17(21)22)10-6-12-25-15-8-5-9-16(14-15)26-13-7-11-20(3,4)18(23)24/h5,8-9,14H,6-7,10-13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyIDWTWYKACRUHJO-UHFFFAOYSA-N
XLogP4.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid (CID 13050531) is 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid is CC(C)(CCCOc1cccc(OCCCC(C)(C)C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is IDWTWYKACRUHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-19(2,17(21)22)10-6-12-25-15-8-5-9-16(14-15)26-13-7-11-20(3,4)18(23)24/h5,8-9,14H,6-7,10-13H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid?
5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 366.45 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 13050531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).