deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate

C42H48O8 — CID 158175666

IUPACdeuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate
SMILESCC(C)=CCOc1ccc(C(=O)O)cc1C.COc1cc(C(=O)Oc2ccc(C)cc2)ccc1OCC=C(C)C.Cc1ccc(O)cc1.[2H]C#C
InChIInChI=1S/C20H22O4.C13H16O3.C7H8O.C2H2/c1-14(2)11-12-23-18-10-7-16(13-19(18)22-4)20(21)24-17-8-5-15(3)6-9-17;1-9(2)6-7-16-12-5-4-11(13(14)15)8-10(12)3;1-6-2-4-7(8)5-3-6;1-2/h5-11,13H,12H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15);2-5,8H,1H3;1-2H/i;;;1D
InChIKeyFXYWMGPEYGQBJX-PBJKEDEQSA-N
MW681.84 g/mol
LogP9.56
Rot. Bonds10

About deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate

deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate (PubChem CID 158175666) has the molecular formula C42H48O8 and a molecular weight of 681.84 g/mol. Its IUPAC name is deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate.

Molecular Properties

Compound Namedeuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate
PubChem CID158175666
Molecular FormulaC42H48O8
Molecular Weight681.84 g/mol
Exact Mass681.34
IUPAC Namedeuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate
SMILESCC(C)=CCOc1ccc(C(=O)O)cc1C.COc1cc(C(=O)Oc2ccc(C)cc2)ccc1OCC=C(C)C.Cc1ccc(O)cc1.[2H]C#C
InChIInChI=1S/C20H22O4.C13H16O3.C7H8O.C2H2/c1-14(2)11-12-23-18-10-7-16(13-19(18)22-4)20(21)24-17-8-5-15(3)6-9-17;1-9(2)6-7-16-12-5-4-11(13(14)15)8-10(12)3;1-6-2-4-7(8)5-3-6;1-2/h5-11,13H,12H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15);2-5,8H,1H3;1-2H/i;;;1D
InChIKeyFXYWMGPEYGQBJX-PBJKEDEQSA-N
XLogP9.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate?
The IUPAC name of deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate (CID 158175666) is deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate.
What is the SMILES notation for deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate?
The canonical SMILES for deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate is CC(C)=CCOc1ccc(C(=O)O)cc1C.COc1cc(C(=O)Oc2ccc(C)cc2)ccc1OCC=C(C)C.Cc1ccc(O)cc1.[2H]C#C.
What is the InChIKey of deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate?
The InChIKey is FXYWMGPEYGQBJX-PBJKEDEQSA-N. The full InChI is InChI=1S/C20H22O4.C13H16O3.C7H8O.C2H2/c1-14(2)11-12-23-18-10-7-16(13-19(18)22-4)20(21)24-17-8-5-15(3)6-9-17;1-9(2)6-7-16-12-5-4-11(13(14)15)8-10(12)3;1-6-2-4-7(8)5-3-6;1-2/h5-11,13H,12H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15);2-5,8H,1H3;1-2H/i;;;1D.
What are the key properties of deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate?
deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate has a molecular weight of 681.84 g/mol, XLogP of 9.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethyne;3-methyl-4-(3-methylbut-2-enoxy)benzoic acid;4-methylphenol;(4-methylphenyl) 3-methoxy-4-(3-methylbut-2-enoxy)benzoate is sourced from PubChem (CID 158175666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).