2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate

C9H12O5 — CID 141474134

IUPAC2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
SMILESCOc1cc(CC(=O)O)ccc1O.O
InChIInChI=1S/C9H10O4.H2O/c1-13-8-4-6(5-9(11)12)2-3-7(8)10;/h2-4,10H,5H2,1H3,(H,11,12);1H2
InChIKeyXZUGLUJJSYZVDR-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.20
Rot. Bonds3

About 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate

2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate (PubChem CID 141474134) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
PubChem CID141474134
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
SMILESCOc1cc(CC(=O)O)ccc1O.O
InChIInChI=1S/C9H10O4.H2O/c1-13-8-4-6(5-9(11)12)2-3-7(8)10;/h2-4,10H,5H2,1H3,(H,11,12);1H2
InChIKeyXZUGLUJJSYZVDR-UHFFFAOYSA-N
XLogP0.20
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethanone
CID 42605359
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(4-hydroxy-3-sulfooxyphenyl)acetic acid
CID 131831685
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-(3,4-dihydroxyphenyl)acetic acid
CID 547

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate (CID 141474134) is 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate is COc1cc(CC(=O)O)ccc1O.O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate?
The InChIKey is XZUGLUJJSYZVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.H2O/c1-13-8-4-6(5-9(11)12)2-3-7(8)10;/h2-4,10H,5H2,1H3,(H,11,12);1H2.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate?
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate has a molecular weight of 200.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate is sourced from PubChem (CID 141474134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).