3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid

C14H20O7 — CID 157112950

IUPAC3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid
SMILESCC(O)C(Oc1ccccc1)C(=O)O.CC(O)CC(=O)O
InChIInChI=1S/C10H12O4.C4H8O3/c1-7(11)9(10(12)13)14-8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-7,9,11H,1H3,(H,12,13);3,5H,2H2,1H3,(H,6,7)
InChIKeyAHBGNLAUAMFARG-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.74
Rot. Bonds6

About 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid

3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid (PubChem CID 157112950) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid.

Molecular Properties

Compound Name3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid
PubChem CID157112950
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid
SMILESCC(O)C(Oc1ccccc1)C(=O)O.CC(O)CC(=O)O
InChIInChI=1S/C10H12O4.C4H8O3/c1-7(11)9(10(12)13)14-8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-7,9,11H,1H3,(H,12,13);3,5H,2H2,1H3,(H,6,7)
InChIKeyAHBGNLAUAMFARG-UHFFFAOYSA-N
XLogP0.74
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
4-amino-3-hydroxy-2-phenoxybutanoic acid
CID 67612788
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
phenyl 3-hydroxybutanoate
CID 15128113
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
3-chloro-3-phenoxypropanoic acid
CID 91230963
4,5-dihydroxy-7-(2-hydroxypropoxy)-7-oxo-2,6-diphenoxyheptanoic acid
CID 70543005
2-hydroxybenzoic acid;3-hydroxybutanoic acid
CID 159574969
3-methyl-2-phenoxypentanamide
CID 173059765

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid?
The IUPAC name of 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid (CID 157112950) is 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid.
What is the SMILES notation for 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid?
The canonical SMILES for 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid is CC(O)C(Oc1ccccc1)C(=O)O.CC(O)CC(=O)O.
What is the InChIKey of 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid?
The InChIKey is AHBGNLAUAMFARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C4H8O3/c1-7(11)9(10(12)13)14-8-5-3-2-4-6-8;1-3(5)2-4(6)7/h2-7,9,11H,1H3,(H,12,13);3,5H,2H2,1H3,(H,6,7).
What are the key properties of 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid?
3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid is sourced from PubChem (CID 157112950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).