acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol

C11H16O5 — CID 70372315

IUPACacetic acid;2,3-bis(hydroxymethyl)-4-methylphenol
SMILESCC(=O)O.Cc1ccc(O)c(CO)c1CO
InChIInChI=1S/C9H12O3.C2H4O2/c1-6-2-3-9(12)8(5-11)7(6)4-10;1-2(3)4/h2-3,10-12H,4-5H2,1H3;1H3,(H,3,4)
InChIKeyIWELUQTYBFBNRV-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.78
Rot. Bonds2

About acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol

acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol (PubChem CID 70372315) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol.

Molecular Properties

Compound Nameacetic acid;2,3-bis(hydroxymethyl)-4-methylphenol
PubChem CID70372315
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameacetic acid;2,3-bis(hydroxymethyl)-4-methylphenol
SMILESCC(=O)O.Cc1ccc(O)c(CO)c1CO
InChIInChI=1S/C9H12O3.C2H4O2/c1-6-2-3-9(12)8(5-11)7(6)4-10;1-2(3)4/h2-3,10-12H,4-5H2,1H3;1H3,(H,3,4)
InChIKeyIWELUQTYBFBNRV-UHFFFAOYSA-N
XLogP0.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321
2-(hydroxymethyl)-3-methylphenol
CID 10997099
1-(2-chloro-3-hydroxy-6-methylphenyl)propan-2-one
CID 144751805
acetic acid;(2,3,4,5,6-pentamethylphenyl)methanol
CID 71352881
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
formaldehyde;2,3,4-tris(hydroxymethyl)phenol
CID 20553274
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
(2-amino-3,6-dimethylphenyl)methanol
CID 57370658
N-[2-(hydroxymethyl)-3-methylphenyl]acetamide
CID 14368464
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
2-(aminomethyl)-3-bromo-4-methylphenol
CID 84784553
2-ethyl-4-methylbenzene-1,3-diol
CID 66591823

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol?
The IUPAC name of acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol (CID 70372315) is acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol.
What is the SMILES notation for acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol?
The canonical SMILES for acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol is CC(=O)O.Cc1ccc(O)c(CO)c1CO.
What is the InChIKey of acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol?
The InChIKey is IWELUQTYBFBNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C2H4O2/c1-6-2-3-9(12)8(5-11)7(6)4-10;1-2(3)4/h2-3,10-12H,4-5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol?
acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol has a molecular weight of 228.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-bis(hydroxymethyl)-4-methylphenol is sourced from PubChem (CID 70372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).