3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate

C41H54O8 — CID 67563706

IUPAC3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)/C=C/c1ccccc1.COC(C)=O.O=C(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C29H40O2.C9H8O4.C3H6O2/c1-23(2)12-10-14-25(5)18-20-28(22-26(6)15-11-13-24(3)4)31-29(30)21-19-27-16-8-7-9-17-27;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(4)5-2/h7-9,12-13,16-19,21-22,28H,10-11,14-15,20H2,1-6H3;1-4,10H,5H2,(H,12,13);1-2H3/b21-19+,25-18+,26-22+;;
InChIKeyBKBUUPLGYWXSIM-CXFUOBIQSA-N
MW674.88 g/mol
LogP9.15
Rot. Bonds15

About 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate

3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate (PubChem CID 67563706) has the molecular formula C41H54O8 and a molecular weight of 674.88 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID67563706
Molecular FormulaC41H54O8
Molecular Weight674.88 g/mol
Exact Mass674.38
IUPAC Name3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)/C=C/c1ccccc1.COC(C)=O.O=C(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C29H40O2.C9H8O4.C3H6O2/c1-23(2)12-10-14-25(5)18-20-28(22-26(6)15-11-13-24(3)4)31-29(30)21-19-27-16-8-7-9-17-27;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(4)5-2/h7-9,12-13,16-19,21-22,28H,10-11,14-15,20H2,1-6H3;1-4,10H,5H2,(H,12,13);1-2H3/b21-19+,25-18+,26-22+;;
InChIKeyBKBUUPLGYWXSIM-CXFUOBIQSA-N
XLogP9.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate (CID 67563706) is 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate is CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)OC(=O)/C=C/c1ccccc1.COC(C)=O.O=C(O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is BKBUUPLGYWXSIM-CXFUOBIQSA-N. The full InChI is InChI=1S/C29H40O2.C9H8O4.C3H6O2/c1-23(2)12-10-14-25(5)18-20-28(22-26(6)15-11-13-24(3)4)31-29(30)21-19-27-16-8-7-9-17-27;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-3(4)5-2/h7-9,12-13,16-19,21-22,28H,10-11,14-15,20H2,1-6H3;1-4,10H,5H2,(H,12,13);1-2H3/b21-19+,25-18+,26-22+;;.
What are the key properties of 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate?
3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 674.88 g/mol, XLogP of 9.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-oxopropanoic acid;methyl acetate;[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 67563706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).