2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid

C13H18O5 — CID 170825217

IUPAC2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C13H18O5/c1-8(2)7-18-10-5-3-9(4-6-10)11(14)12(15)13(16)17/h3-6,8,11-12,14-15H,7H2,1-2H3,(H,16,17)
InChIKeyMXLAIYOHDNLVJY-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.20
Rot. Bonds6

About 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid

2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 170825217) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID170825217
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C13H18O5/c1-8(2)7-18-10-5-3-9(4-6-10)11(14)12(15)13(16)17/h3-6,8,11-12,14-15H,7H2,1-2H3,(H,16,17)
InChIKeyMXLAIYOHDNLVJY-UHFFFAOYSA-N
XLogP1.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
2-amino-1-[4-(2-methylpropoxy)phenyl]ethanol
CID 102533878
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanoic acid
CID 170823892
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 43091833
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid (CID 170825217) is 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid is CC(C)COc1ccc(C(O)C(O)C(=O)O)cc1.
What is the InChIKey of 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is MXLAIYOHDNLVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(2)7-18-10-5-3-9(4-6-10)11(14)12(15)13(16)17/h3-6,8,11-12,14-15H,7H2,1-2H3,(H,16,17).
What are the key properties of 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid?
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 170825217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).