3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid

C24H38O6 — CID 19922033

IUPAC3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCCCCCOc1cccc(CCCCCCO)c1CCC(=O)O
InChIInChI=1S/C24H38O6/c1-29-24(28)15-8-3-2-6-10-19-30-22-14-11-13-20(12-7-4-5-9-18-25)21(22)16-17-23(26)27/h11,13-14,25H,2-10,12,15-19H2,1H3,(H,26,27)
InChIKeyOSJCGGRRXYZACM-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.69
Rot. Bonds18

About 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid

3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid (PubChem CID 19922033) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
PubChem CID19922033
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCCCCCOc1cccc(CCCCCCO)c1CCC(=O)O
InChIInChI=1S/C24H38O6/c1-29-24(28)15-8-3-2-6-10-19-30-22-14-11-13-20(12-7-4-5-9-18-25)21(22)16-17-23(26)27/h11,13-14,25H,2-10,12,15-19H2,1H3,(H,26,27)
InChIKeyOSJCGGRRXYZACM-UHFFFAOYSA-N
XLogP4.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
CID 140974935
methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 54160555
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
CID 10460591
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
CID 46928984
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid (CID 19922033) is 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid is COC(=O)CCCCCCCOc1cccc(CCCCCCO)c1CCC(=O)O.
What is the InChIKey of 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid?
The InChIKey is OSJCGGRRXYZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-29-24(28)15-8-3-2-6-10-19-30-22-14-11-13-20(12-7-4-5-9-18-25)21(22)16-17-23(26)27/h11,13-14,25H,2-10,12,15-19H2,1H3,(H,26,27).
What are the key properties of 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid?
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid has a molecular weight of 422.56 g/mol, XLogP of 4.69, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid is sourced from PubChem (CID 19922033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).