4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid

C15H22O5 — CID 118501484

IUPAC4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(O)ccc(C(C)O)c1OCCCC(=O)O
InChIInChI=1S/C15H22O5/c1-3-5-12-13(17)8-7-11(10(2)16)15(12)20-9-4-6-14(18)19/h7-8,10,16-17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyIIBKSZWNZMPLBS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.64
Rot. Bonds8

About 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid

4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid (PubChem CID 118501484) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
PubChem CID118501484
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
SMILESCCCc1c(O)ccc(C(C)O)c1OCCCC(=O)O
InChIInChI=1S/C15H22O5/c1-3-5-12-13(17)8-7-11(10(2)16)15(12)20-9-4-6-14(18)19/h7-8,10,16-17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyIIBKSZWNZMPLBS-UHFFFAOYSA-N
XLogP2.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chloropropylsulfanyl)-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
CID 139629569
4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
CID 126669637
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
4-[3-(3-chloropropoxy)-6-(1-hydroxyethyl)-2-propylphenoxy]-2-ethylbutanoic acid
CID 67807804
4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
5-[4-hydroxy-2-(3-hydroxypentyl)-3,5,6-trimethylphenoxy]pentanoic acid
CID 19971749
bis(4-hydroxy-2-propan-2-yl-3-propylphenyl)methanone
CID 54305592
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The IUPAC name of 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid (CID 118501484) is 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid.
What is the SMILES notation for 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The canonical SMILES for 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid is CCCc1c(O)ccc(C(C)O)c1OCCCC(=O)O.
What is the InChIKey of 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
The InChIKey is IIBKSZWNZMPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-5-12-13(17)8-7-11(10(2)16)15(12)20-9-4-6-14(18)19/h7-8,10,16-17H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid?
4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid is sourced from PubChem (CID 118501484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).