[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate

C30H44O6 — CID 59109699

IUPAC[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate
SMILESC=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CC2CCCCC2)OC(=O)CC(CC)OC)cc1
InChIInChI=1S/C30H44O6/c1-5-23-12-14-24(15-13-23)16-17-27(18-22(3)31)35-30(33)21-28(19-25-10-8-7-9-11-25)36-29(32)20-26(6-2)34-4/h5,12-15,25-28H,1,6-11,16-21H2,2-4H3
InChIKeyRAUXQSDCXRAHQJ-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.24
Rot. Bonds16

About [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate

[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate (PubChem CID 59109699) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate.

Molecular Properties

Compound Name[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate
PubChem CID59109699
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate
SMILESC=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CC2CCCCC2)OC(=O)CC(CC)OC)cc1
InChIInChI=1S/C30H44O6/c1-5-23-12-14-24(15-13-23)16-17-27(18-22(3)31)35-30(33)21-28(19-25-10-8-7-9-11-25)36-29(32)20-26(6-2)34-4/h5,12-15,25-28H,1,6-11,16-21H2,2-4H3
InChIKeyRAUXQSDCXRAHQJ-UHFFFAOYSA-N
XLogP6.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate?
The IUPAC name of [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate (CID 59109699) is [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate.
What is the SMILES notation for [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate?
The canonical SMILES for [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate is C=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CC2CCCCC2)OC(=O)CC(CC)OC)cc1.
What is the InChIKey of [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate?
The InChIKey is RAUXQSDCXRAHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O6/c1-5-23-12-14-24(15-13-23)16-17-27(18-22(3)31)35-30(33)21-28(19-25-10-8-7-9-11-25)36-29(32)20-26(6-2)34-4/h5,12-15,25-28H,1,6-11,16-21H2,2-4H3.
What are the key properties of [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate?
[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate has a molecular weight of 500.68 g/mol, XLogP of 6.24, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate is sourced from PubChem (CID 59109699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).