4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one

C25H46O6 — CID 118281406

IUPAC4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one
SMILESCCCCCC1CC(=O)C(C2OC(COC)C(OC)C(OC)C2OC)CC1CCCC
InChIInChI=1S/C25H46O6/c1-7-9-11-13-18-15-20(26)19(14-17(18)12-10-8-2)22-24(29-5)25(30-6)23(28-4)21(31-22)16-27-3/h17-19,21-25H,7-16H2,1-6H3
InChIKeyYMAQXECILVGGEA-UHFFFAOYSA-N
MW442.64 g/mol
LogP4.43
Rot. Bonds13

About 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one

4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one (PubChem CID 118281406) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one
PubChem CID118281406
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one
SMILESCCCCCC1CC(=O)C(C2OC(COC)C(OC)C(OC)C2OC)CC1CCCC
InChIInChI=1S/C25H46O6/c1-7-9-11-13-18-15-20(26)19(14-17(18)12-10-8-2)22-24(29-5)25(30-6)23(28-4)21(31-22)16-27-3/h17-19,21-25H,7-16H2,1-6H3
InChIKeyYMAQXECILVGGEA-UHFFFAOYSA-N
XLogP4.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one?
The IUPAC name of 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one (CID 118281406) is 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one is CCCCCC1CC(=O)C(C2OC(COC)C(OC)C(OC)C2OC)CC1CCCC.
What is the InChIKey of 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one?
The InChIKey is YMAQXECILVGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-7-9-11-13-18-15-20(26)19(14-17(18)12-10-8-2)22-24(29-5)25(30-6)23(28-4)21(31-22)16-27-3/h17-19,21-25H,7-16H2,1-6H3.
What are the key properties of 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one?
4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one has a molecular weight of 442.64 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-pentyl-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 118281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).