anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one

C39H48O6 — CID 160758139

IUPACanisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one
SMILESCC(C)=O.CCOc1ccccc1.COc1ccccc1.Cc1ccc(C)c(O)c1.Cc1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/2C8H10O.2C7H8O.C6H6O.C3H6O/c1-6-3-4-7(2)8(9)5-6;1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3(2)4/h3-5,9H,1-2H3;3-7H,2H2,1H3;2-5,8H,1H3;2-6H,1H3;1-5,7H;1-2H3
InChIKeyRXRVWWVZNSUPBD-UHFFFAOYSA-N
MW612.81 g/mol
LogP9.48
Rot. Bonds3

About anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one

anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one (PubChem CID 160758139) has the molecular formula C39H48O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one.

Molecular Properties

Compound Nameanisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one
PubChem CID160758139
Molecular FormulaC39H48O6
Molecular Weight612.81 g/mol
Exact Mass612.35
IUPAC Nameanisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one
SMILESCC(C)=O.CCOc1ccccc1.COc1ccccc1.Cc1ccc(C)c(O)c1.Cc1ccc(O)cc1.Oc1ccccc1
InChIInChI=1S/2C8H10O.2C7H8O.C6H6O.C3H6O/c1-6-3-4-7(2)8(9)5-6;1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3(2)4/h3-5,9H,1-2H3;3-7H,2H2,1H3;2-5,8H,1H3;2-6H,1H3;1-5,7H;1-2H3
InChIKeyRXRVWWVZNSUPBD-UHFFFAOYSA-N
XLogP9.48
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxy-4-methylbenzene;phenol
CID 167630836
2,5-dimethylphenol;4-methylphenol
CID 67649093
ethanol;4-methylphenol;propan-2-one;toluene
CID 175315882
ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane
CID 142831241
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene
CID 142927251
ethyl acetate;4-methoxyphenol;1-methoxy-4-phenylmethoxybenzene;molecular iodine;4-phenylmethoxyphenol;hydroiodide
CID 158855139
anisole;2-methylphenol
CID 159950071
anisole;ethane;propan-2-one
CID 164986667
4-methoxyphenol;4-methylphenol
CID 158312507
2-chloroacetic acid;ethoxybenzene
CID 174963019
anisole;butan-2-one
CID 67379528

Frequently Asked Questions

What is the IUPAC name of anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one?
The IUPAC name of anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one (CID 160758139) is anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one.
What is the SMILES notation for anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one?
The canonical SMILES for anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one is CC(C)=O.CCOc1ccccc1.COc1ccccc1.Cc1ccc(C)c(O)c1.Cc1ccc(O)cc1.Oc1ccccc1.
What is the InChIKey of anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one?
The InChIKey is RXRVWWVZNSUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.2C7H8O.C6H6O.C3H6O/c1-6-3-4-7(2)8(9)5-6;1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-3(2)4/h3-5,9H,1-2H3;3-7H,2H2,1H3;2-5,8H,1H3;2-6H,1H3;1-5,7H;1-2H3.
What are the key properties of anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one?
anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one has a molecular weight of 612.81 g/mol, XLogP of 9.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one is sourced from PubChem (CID 160758139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).