4-hydroxy-3-methoxybenzoic acid;hydrate

C8H10O5 — CID 118665847

IUPAC4-hydroxy-3-methoxybenzoic acid;hydrate
SMILESCOc1cc(C(=O)O)ccc1O.O
InChIInChI=1S/C8H8O4.H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);1H2
InChIKeyARRCLWBWMNRQCY-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.27
Rot. Bonds2

About 4-hydroxy-3-methoxybenzoic acid;hydrate

4-hydroxy-3-methoxybenzoic acid;hydrate (PubChem CID 118665847) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzoic acid;hydrate.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzoic acid;hydrate
PubChem CID118665847
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name4-hydroxy-3-methoxybenzoic acid;hydrate
SMILESCOc1cc(C(=O)O)ccc1O.O
InChIInChI=1S/C8H8O4.H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);1H2
InChIKeyARRCLWBWMNRQCY-UHFFFAOYSA-N
XLogP0.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
3-hydroxy-4-methoxybenzoic acid
CID 12575
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
CID 67408860
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
4-hydroxy-3-methoxybenzoic acid;pyridine-3-carboxamide
CID 139199481

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxybenzoic acid;hydrate?
The IUPAC name of 4-hydroxy-3-methoxybenzoic acid;hydrate (CID 118665847) is 4-hydroxy-3-methoxybenzoic acid;hydrate.
What is the SMILES notation for 4-hydroxy-3-methoxybenzoic acid;hydrate?
The canonical SMILES for 4-hydroxy-3-methoxybenzoic acid;hydrate is COc1cc(C(=O)O)ccc1O.O.
What is the InChIKey of 4-hydroxy-3-methoxybenzoic acid;hydrate?
The InChIKey is ARRCLWBWMNRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.H2O/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);1H2.
What are the key properties of 4-hydroxy-3-methoxybenzoic acid;hydrate?
4-hydroxy-3-methoxybenzoic acid;hydrate has a molecular weight of 186.16 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzoic acid;hydrate is sourced from PubChem (CID 118665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).