benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol

C117H200O12 — CID 158764356

IUPACbenzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc(O)cc1.Cc1cc(C)c(O)c(C)c1.Cc1ccc(O)cc1.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccc(O)cc1.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1O
InChIInChI=1S/2C10H8O.C10H14O.C9H12O.C8H10O.2C7H8O.2C6H6O2.C6H6O.19C2H6/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-6-4-7(2)9(10)8(3)5-6;1-6-4-3-5-7(2)8(6)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;19*1-2/h2*1-7,11H;4-7,11H,1-3H3;4-5,10H,1-3H3;3-5,9H,1-2H3;2*2-5,8H,1H3;2*1-4,7-8H;1-5,7H;19*1-2H3
InChIKeyIPBLATOPUMHXKW-UHFFFAOYSA-N
MW1798.87 g/mol
LogP38.59
Rot. Bonds

About benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol

benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol (PubChem CID 158764356) has the molecular formula C117H200O12 and a molecular weight of 1798.87 g/mol. Its IUPAC name is benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol.

Molecular Properties

Compound Namebenzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol
PubChem CID158764356
Molecular FormulaC117H200O12
Molecular Weight1798.87 g/mol
Exact Mass1797.50
IUPAC Namebenzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc(O)cc1.Cc1cc(C)c(O)c(C)c1.Cc1ccc(O)cc1.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccc(O)cc1.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1O
InChIInChI=1S/2C10H8O.C10H14O.C9H12O.C8H10O.2C7H8O.2C6H6O2.C6H6O.19C2H6/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-6-4-7(2)9(10)8(3)5-6;1-6-4-3-5-7(2)8(6)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;19*1-2/h2*1-7,11H;4-7,11H,1-3H3;4-5,10H,1-3H3;3-5,9H,1-2H3;2*2-5,8H,1H3;2*1-4,7-8H;1-5,7H;19*1-2H3
InChIKeyIPBLATOPUMHXKW-UHFFFAOYSA-N
XLogP38.59
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.87
LogP ≤ 538.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol?
The IUPAC name of benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol (CID 158764356) is benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol.
What is the SMILES notation for benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol?
The canonical SMILES for benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc(O)cc1.Cc1cc(C)c(O)c(C)c1.Cc1ccc(O)cc1.Cc1cccc(C)c1O.Cc1ccccc1O.Oc1ccc(O)cc1.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol?
The InChIKey is IPBLATOPUMHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O.C10H14O.C9H12O.C8H10O.2C7H8O.2C6H6O2.C6H6O.19C2H6/c11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-6-4-7(2)9(10)8(3)5-6;1-6-4-3-5-7(2)8(6)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;19*1-2/h2*1-7,11H;4-7,11H,1-3H3;4-5,10H,1-3H3;3-5,9H,1-2H3;2*2-5,8H,1H3;2*1-4,7-8H;1-5,7H;19*1-2H3.
What are the key properties of benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol?
benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol has a molecular weight of 1798.87 g/mol, XLogP of 38.59, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol is sourced from PubChem (CID 158764356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).