5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid

C15H22O6 — CID 59696091

IUPAC5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCC(CO)(CCCOc1ccc(OCCO)cc1)C(=O)O
InChIInChI=1S/C15H22O6/c1-15(11-17,14(18)19)7-2-9-20-12-3-5-13(6-4-12)21-10-8-16/h3-6,16-17H,2,7-11H2,1H3,(H,18,19)
InChIKeyBTSGQDUNVIWXCR-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.30
Rot. Bonds10

About 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid

5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid (PubChem CID 59696091) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
PubChem CID59696091
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCC(CO)(CCCOc1ccc(OCCO)cc1)C(=O)O
InChIInChI=1S/C15H22O6/c1-15(11-17,14(18)19)7-2-9-20-12-3-5-13(6-4-12)21-10-8-16/h3-6,16-17H,2,7-11H2,1H3,(H,18,19)
InChIKeyBTSGQDUNVIWXCR-UHFFFAOYSA-N
XLogP1.30
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
CID 121317732
5-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylpentan-1-one
CID 169026151
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
CID 54106076
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
CID 162335780
CID 162335780
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
4-(4-hydroxybutoxy)benzoic acid
CID 15218596

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid?
The IUPAC name of 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid (CID 59696091) is 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid?
The canonical SMILES for 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid is CC(CO)(CCCOc1ccc(OCCO)cc1)C(=O)O.
What is the InChIKey of 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid?
The InChIKey is BTSGQDUNVIWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-15(11-17,14(18)19)7-2-9-20-12-3-5-13(6-4-12)21-10-8-16/h3-6,16-17H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid?
5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 59696091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).