ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane

C34H58O4S — CID 161410122

IUPACethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane
SMILESC.C.CC.CCC.CCc1cc(C)c(O)c(C)c1.COC(=O)C(C)c1cc(C)c(O)c(C)c1.Cc1cccs1
InChIInChI=1S/C12H16O3.C10H14O.C5H6S.C3H8.C2H6.2CH4/c1-7-5-10(6-8(2)11(7)13)9(3)12(14)15-4;1-4-9-5-7(2)10(11)8(3)6-9;1-5-3-2-4-6-5;1-3-2;1-2;;/h5-6,9,13H,1-4H3;5-6,11H,4H2,1-3H3;2-4H,1H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyVVIVYZQBVVFQFN-UHFFFAOYSA-N
MW562.90 g/mol
LogP10.63
Rot. Bonds3

About ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane

ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane (PubChem CID 161410122) has the molecular formula C34H58O4S and a molecular weight of 562.90 g/mol. Its IUPAC name is ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane.

Molecular Properties

Compound Nameethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane
PubChem CID161410122
Molecular FormulaC34H58O4S
Molecular Weight562.90 g/mol
Exact Mass562.41
IUPAC Nameethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane
SMILESC.C.CC.CCC.CCc1cc(C)c(O)c(C)c1.COC(=O)C(C)c1cc(C)c(O)c(C)c1.Cc1cccs1
InChIInChI=1S/C12H16O3.C10H14O.C5H6S.C3H8.C2H6.2CH4/c1-7-5-10(6-8(2)11(7)13)9(3)12(14)15-4;1-4-9-5-7(2)10(11)8(3)6-9;1-5-3-2-4-6-5;1-3-2;1-2;;/h5-6,9,13H,1-4H3;5-6,11H,4H2,1-3H3;2-4H,1H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyVVIVYZQBVVFQFN-UHFFFAOYSA-N
XLogP10.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane?
The IUPAC name of ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane (CID 161410122) is ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane.
What is the SMILES notation for ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane?
The canonical SMILES for ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane is C.C.CC.CCC.CCc1cc(C)c(O)c(C)c1.COC(=O)C(C)c1cc(C)c(O)c(C)c1.Cc1cccs1.
What is the InChIKey of ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane?
The InChIKey is VVIVYZQBVVFQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C10H14O.C5H6S.C3H8.C2H6.2CH4/c1-7-5-10(6-8(2)11(7)13)9(3)12(14)15-4;1-4-9-5-7(2)10(11)8(3)6-9;1-5-3-2-4-6-5;1-3-2;1-2;;/h5-6,9,13H,1-4H3;5-6,11H,4H2,1-3H3;2-4H,1H3;3H2,1-2H3;1-2H3;2*1H4.
What are the key properties of ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane?
ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane has a molecular weight of 562.90 g/mol, XLogP of 10.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2,6-dimethylphenol;methane;methyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate;2-methylthiophene;propane is sourced from PubChem (CID 161410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).