(2-methylphenyl)methanediol;propane-1,2,3-triol

C11H18O5 — CID 6451245

IUPAC(2-methylphenyl)methanediol;propane-1,2,3-triol
SMILESCc1ccccc1C(O)O.OCC(O)CO
InChIInChI=1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2
InChIKeyWNARAGIYGCZQQM-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.69
Rot. Bonds3

About (2-methylphenyl)methanediol;propane-1,2,3-triol

(2-methylphenyl)methanediol;propane-1,2,3-triol (PubChem CID 6451245) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2-methylphenyl)methanediol;propane-1,2,3-triol.

Molecular Properties

Compound Name(2-methylphenyl)methanediol;propane-1,2,3-triol
PubChem CID6451245
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2-methylphenyl)methanediol;propane-1,2,3-triol
SMILESCc1ccccc1C(O)O.OCC(O)CO
InChIInChI=1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2
InChIKeyWNARAGIYGCZQQM-UHFFFAOYSA-N
XLogP-0.69
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methanediol;propane-1,2,3-triol?
The IUPAC name of (2-methylphenyl)methanediol;propane-1,2,3-triol (CID 6451245) is (2-methylphenyl)methanediol;propane-1,2,3-triol.
What is the SMILES notation for (2-methylphenyl)methanediol;propane-1,2,3-triol?
The canonical SMILES for (2-methylphenyl)methanediol;propane-1,2,3-triol is Cc1ccccc1C(O)O.OCC(O)CO.
What is the InChIKey of (2-methylphenyl)methanediol;propane-1,2,3-triol?
The InChIKey is WNARAGIYGCZQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2.
What are the key properties of (2-methylphenyl)methanediol;propane-1,2,3-triol?
(2-methylphenyl)methanediol;propane-1,2,3-triol has a molecular weight of 230.26 g/mol, XLogP of -0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methanediol;propane-1,2,3-triol is sourced from PubChem (CID 6451245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).