methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate

C23H34O6 — CID 139950485

IUPACmethyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate
SMILESCOC(=O)c1cc(C(O)CCC(=O)OC(C)(C)C)ccc1OCC1CCCCC1
InChIInChI=1S/C23H34O6/c1-23(2,3)29-21(25)13-11-19(24)17-10-12-20(18(14-17)22(26)27-4)28-15-16-8-6-5-7-9-16/h10,12,14,16,19,24H,5-9,11,13,15H2,1-4H3
InChIKeyRHLUWTBZYACBPM-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.59
Rot. Bonds8

About methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate

methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate (PubChem CID 139950485) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate
PubChem CID139950485
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate
SMILESCOC(=O)c1cc(C(O)CCC(=O)OC(C)(C)C)ccc1OCC1CCCCC1
InChIInChI=1S/C23H34O6/c1-23(2,3)29-21(25)13-11-19(24)17-10-12-20(18(14-17)22(26)27-4)28-15-16-8-6-5-7-9-16/h10,12,14,16,19,24H,5-9,11,13,15H2,1-4H3
InChIKeyRHLUWTBZYACBPM-UHFFFAOYSA-N
XLogP4.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate?
The IUPAC name of methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate (CID 139950485) is methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate.
What is the SMILES notation for methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate?
The canonical SMILES for methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate is COC(=O)c1cc(C(O)CCC(=O)OC(C)(C)C)ccc1OCC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate?
The InChIKey is RHLUWTBZYACBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-23(2,3)29-21(25)13-11-19(24)17-10-12-20(18(14-17)22(26)27-4)28-15-16-8-6-5-7-9-16/h10,12,14,16,19,24H,5-9,11,13,15H2,1-4H3.
What are the key properties of methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate?
methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate has a molecular weight of 406.52 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylmethoxy)-5-[1-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoate is sourced from PubChem (CID 139950485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).