2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol

C42H56O7 — CID 174805086

IUPAC2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol
SMILESCc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C.OCCO
InChIInChI=1S/5C8H10O.C2H6O2/c1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9;3-1-2-4/h5*3-5,9H,1-2H3;3-4H,1-2H2
InChIKeySRAYFWQHTXFTLG-UHFFFAOYSA-N
MW672.90 g/mol
LogP9.02
Rot. Bonds1

About 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol

2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol (PubChem CID 174805086) has the molecular formula C42H56O7 and a molecular weight of 672.90 g/mol. Its IUPAC name is 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol.

Molecular Properties

Compound Name2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol
PubChem CID174805086
Molecular FormulaC42H56O7
Molecular Weight672.90 g/mol
Exact Mass672.40
IUPAC Name2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol
SMILESCc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C.OCCO
InChIInChI=1S/5C8H10O.C2H6O2/c1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9;3-1-2-4/h5*3-5,9H,1-2H3;3-4H,1-2H2
InChIKeySRAYFWQHTXFTLG-UHFFFAOYSA-N
XLogP9.02
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol?
The IUPAC name of 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol (CID 174805086) is 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol.
What is the SMILES notation for 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol?
The canonical SMILES for 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol is Cc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C.OCCO.
What is the InChIKey of 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol?
The InChIKey is SRAYFWQHTXFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C8H10O.C2H6O2/c1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9;3-1-2-4/h5*3-5,9H,1-2H3;3-4H,1-2H2.
What are the key properties of 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol?
2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol has a molecular weight of 672.90 g/mol, XLogP of 9.02, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylphenol;2,4-dimethylphenol;2,5-dimethylphenol;2,6-dimethylphenol;3,4-dimethylphenol;ethane-1,2-diol is sourced from PubChem (CID 174805086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).