4-(3-hydroxy-2-propylphenoxy)butanoic acid

C13H18O4 — CID 67632631

IUPAC4-(3-hydroxy-2-propylphenoxy)butanoic acid
SMILESCCCc1c(O)cccc1OCCCC(=O)O
InChIInChI=1S/C13H18O4/c1-2-5-10-11(14)6-3-7-12(10)17-9-4-8-13(15)16/h3,6-7,14H,2,4-5,8-9H2,1H3,(H,15,16)
InChIKeyBJCNPIOEYDRFTP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.59
Rot. Bonds7

About 4-(3-hydroxy-2-propylphenoxy)butanoic acid

4-(3-hydroxy-2-propylphenoxy)butanoic acid (PubChem CID 67632631) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(3-hydroxy-2-propylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2-propylphenoxy)butanoic acid
PubChem CID67632631
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(3-hydroxy-2-propylphenoxy)butanoic acid
SMILESCCCc1c(O)cccc1OCCCC(=O)O
InChIInChI=1S/C13H18O4/c1-2-5-10-11(14)6-3-7-12(10)17-9-4-8-13(15)16/h3,6-7,14H,2,4-5,8-9H2,1H3,(H,15,16)
InChIKeyBJCNPIOEYDRFTP-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2-ethyl-3-hexoxyphenol
CID 118561746
4-[3-hydroxy-6-(1-hydroxyethyl)-2-propylphenoxy]butanoic acid
CID 118501484
3-methoxy-2-propylphenol
CID 10607156
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-propylphenoxy)butanoic acid?
The IUPAC name of 4-(3-hydroxy-2-propylphenoxy)butanoic acid (CID 67632631) is 4-(3-hydroxy-2-propylphenoxy)butanoic acid.
What is the SMILES notation for 4-(3-hydroxy-2-propylphenoxy)butanoic acid?
The canonical SMILES for 4-(3-hydroxy-2-propylphenoxy)butanoic acid is CCCc1c(O)cccc1OCCCC(=O)O.
What is the InChIKey of 4-(3-hydroxy-2-propylphenoxy)butanoic acid?
The InChIKey is BJCNPIOEYDRFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-5-10-11(14)6-3-7-12(10)17-9-4-8-13(15)16/h3,6-7,14H,2,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of 4-(3-hydroxy-2-propylphenoxy)butanoic acid?
4-(3-hydroxy-2-propylphenoxy)butanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-propylphenoxy)butanoic acid is sourced from PubChem (CID 67632631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).