acetic acid;(2-methylphenyl)methanediol

C12H18O6 — CID 71361235

IUPACacetic acid;(2-methylphenyl)methanediol
SMILESCC(=O)O.CC(=O)O.Cc1ccccc1C(O)O
InChIInChI=1S/C8H10O2.2C2H4O2/c1-6-4-2-3-5-7(6)8(9)10;2*1-2(3)4/h2-5,8-10H,1H3;2*1H3,(H,3,4)
InChIKeyOOXMSPFNMOBFKP-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.16
Rot. Bonds1

About acetic acid;(2-methylphenyl)methanediol

acetic acid;(2-methylphenyl)methanediol (PubChem CID 71361235) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is acetic acid;(2-methylphenyl)methanediol.

Molecular Properties

Compound Nameacetic acid;(2-methylphenyl)methanediol
PubChem CID71361235
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameacetic acid;(2-methylphenyl)methanediol
SMILESCC(=O)O.CC(=O)O.Cc1ccccc1C(O)O
InChIInChI=1S/C8H10O2.2C2H4O2/c1-6-4-2-3-5-7(6)8(9)10;2*1-2(3)4/h2-5,8-10H,1H3;2*1H3,(H,3,4)
InChIKeyOOXMSPFNMOBFKP-UHFFFAOYSA-N
XLogP1.16
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
CID 59036554
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
(2S,3R)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 124510338
2-hydroxy-3-(2-methylphenyl)-3-phenylpropanoic acid
CID 79472078
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
2-[acetyl(methyl)amino]-2-(2-methylphenyl)acetic acid
CID 63703755
1-[hydroxy-(2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 84674072

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2-methylphenyl)methanediol?
The IUPAC name of acetic acid;(2-methylphenyl)methanediol (CID 71361235) is acetic acid;(2-methylphenyl)methanediol.
What is the SMILES notation for acetic acid;(2-methylphenyl)methanediol?
The canonical SMILES for acetic acid;(2-methylphenyl)methanediol is CC(=O)O.CC(=O)O.Cc1ccccc1C(O)O.
What is the InChIKey of acetic acid;(2-methylphenyl)methanediol?
The InChIKey is OOXMSPFNMOBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.2C2H4O2/c1-6-4-2-3-5-7(6)8(9)10;2*1-2(3)4/h2-5,8-10H,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;(2-methylphenyl)methanediol?
acetic acid;(2-methylphenyl)methanediol has a molecular weight of 258.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-methylphenyl)methanediol is sourced from PubChem (CID 71361235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).