methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate

C34H42O3 — CID 67065045

IUPACmethyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(-c3cccc(CC(=O)OC)c3)cc2)cc1C)CC
InChIInChI=1S/C34H42O3/c1-7-33(36,8-2)21-20-27-14-19-31(22-25(27)5)34(9-3,10-4)30-17-15-28(16-18-30)29-13-11-12-26(23-29)24-32(35)37-6/h11-23,36H,7-10,24H2,1-6H3
InChIKeyJXOOJXADBHTJSE-UHFFFAOYSA-N
MW498.71 g/mol
LogP8.05
Rot. Bonds11

About methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate

methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate (PubChem CID 67065045) has the molecular formula C34H42O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
PubChem CID67065045
Molecular FormulaC34H42O3
Molecular Weight498.71 g/mol
Exact Mass498.31
IUPAC Namemethyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
SMILESCCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(-c3cccc(CC(=O)OC)c3)cc2)cc1C)CC
InChIInChI=1S/C34H42O3/c1-7-33(36,8-2)21-20-27-14-19-31(22-25(27)5)34(9-3,10-4)30-17-15-28(16-18-30)29-13-11-12-26(23-29)24-32(35)37-6/h11-23,36H,7-10,24H2,1-6H3
InChIKeyJXOOJXADBHTJSE-UHFFFAOYSA-N
XLogP8.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate (CID 67065045) is methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate is CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(-c3cccc(CC(=O)OC)c3)cc2)cc1C)CC.
What is the InChIKey of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate?
The InChIKey is JXOOJXADBHTJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O3/c1-7-33(36,8-2)21-20-27-14-19-31(22-25(27)5)34(9-3,10-4)30-17-15-28(16-18-30)29-13-11-12-26(23-29)24-32(35)37-6/h11-23,36H,7-10,24H2,1-6H3.
What are the key properties of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate?
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate has a molecular weight of 498.71 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 67065045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).