(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid

C14H20O4 — CID 125466201

IUPAC(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
SMILESCCCCOc1ccc(C[C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyYIXXRJYKTCYLNZ-GFCCVEGCSA-N
MW252.31 g/mol
LogP2.24
Rot. Bonds8

About (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid

(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid (PubChem CID 125466201) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
PubChem CID125466201
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
SMILESCCCCOc1ccc(C[C@@H](O)CC(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyYIXXRJYKTCYLNZ-GFCCVEGCSA-N
XLogP2.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.24
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

(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
CID 70199152
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
3-(4-butoxyphenyl)-2-oxopropan-1-olate
CID 58028394

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid?
The IUPAC name of (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid (CID 125466201) is (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid is CCCCOc1ccc(C[C@@H](O)CC(=O)O)cc1.
What is the InChIKey of (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid?
The InChIKey is YIXXRJYKTCYLNZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid?
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 125466201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).