4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid

C12H16O5 — CID 68841410

IUPAC4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
SMILESCOc1cccc(OC(C)(O)CCC(=O)O)c1
InChIInChI=1S/C12H16O5/c1-12(15,7-6-11(13)14)17-10-5-3-4-9(8-10)16-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,14)
InChIKeyNWTRAKVUYHMCIZ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.65
Rot. Bonds6

About 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid

4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid (PubChem CID 68841410) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
PubChem CID68841410
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
SMILESCOc1cccc(OC(C)(O)CCC(=O)O)c1
InChIInChI=1S/C12H16O5/c1-12(15,7-6-11(13)14)17-10-5-3-4-9(8-10)16-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,14)
InChIKeyNWTRAKVUYHMCIZ-UHFFFAOYSA-N
XLogP1.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 68841412
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
methyl 2-(3-methoxyphenoxy)-2-methylpropanoate
CID 70830796
(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid
CID 7056874
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid
CID 22751507
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
2-[4,5-dimethoxy-2-(3-methoxyphenoxy)phenyl]acetic acid
CID 86019281
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid?
The IUPAC name of 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid (CID 68841410) is 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid.
What is the SMILES notation for 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid?
The canonical SMILES for 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid is COc1cccc(OC(C)(O)CCC(=O)O)c1.
What is the InChIKey of 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid?
The InChIKey is NWTRAKVUYHMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(15,7-6-11(13)14)17-10-5-3-4-9(8-10)16-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid?
4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid is sourced from PubChem (CID 68841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).