acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol

C13H20O6 — CID 71387319

IUPACacetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
SMILESCC(=O)O.CC(=O)O.Cc1c(CO)cccc1CO
InChIInChI=1S/C9H12O2.2C2H4O2/c1-7-8(5-10)3-2-4-9(7)6-11;2*1-2(3)4/h2-4,10-11H,5-6H2,1H3;2*1H3,(H,3,4)
InChIKeyKTGUNIFSLOKNIR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.16
Rot. Bonds2

About acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol

acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol (PubChem CID 71387319) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol.

Molecular Properties

Compound Nameacetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
PubChem CID71387319
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameacetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
SMILESCC(=O)O.CC(=O)O.Cc1c(CO)cccc1CO
InChIInChI=1S/C9H12O2.2C2H4O2/c1-7-8(5-10)3-2-4-9(7)6-11;2*1-2(3)4/h2-4,10-11H,5-6H2,1H3;2*1H3,(H,3,4)
InChIKeyKTGUNIFSLOKNIR-UHFFFAOYSA-N
XLogP1.16
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-2-methylphenyl]methanol
CID 45091737
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
acetic acid;(2,6-dimethylphenyl)methanol
CID 71387321
[3-(3-chloropropyl)-2-methylphenyl]methanol
CID 134621907
2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
CID 610738
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
acetic acid;ethane;formaldehyde;methyl acetate;(2-methylphenyl)methanol
CID 142603092
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
CID 130870445
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol?
The IUPAC name of acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol (CID 71387319) is acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol.
What is the SMILES notation for acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol?
The canonical SMILES for acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol is CC(=O)O.CC(=O)O.Cc1c(CO)cccc1CO.
What is the InChIKey of acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol?
The InChIKey is KTGUNIFSLOKNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.2C2H4O2/c1-7-8(5-10)3-2-4-9(7)6-11;2*1-2(3)4/h2-4,10-11H,5-6H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol?
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol has a molecular weight of 272.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol is sourced from PubChem (CID 71387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).