6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid

C14H20O5 — CID 150742680

IUPAC6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
SMILESCOc1cccc(OCCCCCC(=O)O)c1CO
InChIInChI=1S/C14H20O5/c1-18-12-6-5-7-13(11(12)10-15)19-9-4-2-3-8-14(16)17/h5-7,15H,2-4,8-10H2,1H3,(H,16,17)
InChIKeyJUENLNDPZXEPCU-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.21
Rot. Bonds9

About 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid

6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid (PubChem CID 150742680) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
PubChem CID150742680
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
SMILESCOc1cccc(OCCCCCC(=O)O)c1CO
InChIInChI=1S/C14H20O5/c1-18-12-6-5-7-13(11(12)10-15)19-9-4-2-3-8-14(16)17/h5-7,15H,2-4,8-10H2,1H3,(H,16,17)
InChIKeyJUENLNDPZXEPCU-UHFFFAOYSA-N
XLogP2.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.21
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

11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
7-(2-methylphenoxy)heptanoic acid
CID 92930643
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
7-(2-bromophenoxy)heptanoic acid
CID 39423766
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
7-(2-methoxyphenyl)heptanoic acid
CID 59451681

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid?
The IUPAC name of 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid (CID 150742680) is 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid?
The canonical SMILES for 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid is COc1cccc(OCCCCCC(=O)O)c1CO.
What is the InChIKey of 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid?
The InChIKey is JUENLNDPZXEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-18-12-6-5-7-13(11(12)10-15)19-9-4-2-3-8-14(16)17/h5-7,15H,2-4,8-10H2,1H3,(H,16,17).
What are the key properties of 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid?
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid is sourced from PubChem (CID 150742680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).