[3-(dihydroxymethyl)-5-methylphenyl]methanediol

C9H12O4 — CID 20583677

IUPAC[3-(dihydroxymethyl)-5-methylphenyl]methanediol
SMILESCc1cc(C(O)O)cc(C(O)O)c1
InChIInChI=1S/C9H12O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4,8-13H,1H3
InChIKeyDTTBLDHLUAZDDR-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.04
Rot. Bonds2

About [3-(dihydroxymethyl)-5-methylphenyl]methanediol

[3-(dihydroxymethyl)-5-methylphenyl]methanediol (PubChem CID 20583677) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [3-(dihydroxymethyl)-5-methylphenyl]methanediol.

Molecular Properties

Compound Name[3-(dihydroxymethyl)-5-methylphenyl]methanediol
PubChem CID20583677
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[3-(dihydroxymethyl)-5-methylphenyl]methanediol
SMILESCc1cc(C(O)O)cc(C(O)O)c1
InChIInChI=1S/C9H12O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4,8-13H,1H3
InChIKeyDTTBLDHLUAZDDR-UHFFFAOYSA-N
XLogP-0.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.04
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

tetrakis((3,5-dimethylphenyl)methanediol);titanium;dihydrate
CID 168793686
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
(2,6-dimethyl-4-pyridinyl)methanediol
CID 146515076
2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
CID 164893101
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
(1R)-1-(3,5-dimethylphenyl)-2-methylprop-2-en-1-ol
CID 124511678
(1R,2S)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 55295473
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
5-(3,5-dimethylphenyl)hexane-2,3-diol
CID 83922432

Frequently Asked Questions

What is the IUPAC name of [3-(dihydroxymethyl)-5-methylphenyl]methanediol?
The IUPAC name of [3-(dihydroxymethyl)-5-methylphenyl]methanediol (CID 20583677) is [3-(dihydroxymethyl)-5-methylphenyl]methanediol.
What is the SMILES notation for [3-(dihydroxymethyl)-5-methylphenyl]methanediol?
The canonical SMILES for [3-(dihydroxymethyl)-5-methylphenyl]methanediol is Cc1cc(C(O)O)cc(C(O)O)c1.
What is the InChIKey of [3-(dihydroxymethyl)-5-methylphenyl]methanediol?
The InChIKey is DTTBLDHLUAZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4,8-13H,1H3.
What are the key properties of [3-(dihydroxymethyl)-5-methylphenyl]methanediol?
[3-(dihydroxymethyl)-5-methylphenyl]methanediol has a molecular weight of 184.19 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dihydroxymethyl)-5-methylphenyl]methanediol is sourced from PubChem (CID 20583677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).