butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate

C23H36O6 — CID 153405800

IUPACbutyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCCCC
InChIInChI=1S/C23H36O6/c1-6-8-10-11-12-13-19(24)17-15-20(26-3)23(28-5)22(27-4)18(17)16-21(25)29-14-9-7-2/h15H,6-14,16H2,1-5H3
InChIKeyJCDIPTUQYCWJKI-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.14
Rot. Bonds15

About butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate

butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate (PubChem CID 153405800) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate.

Molecular Properties

Compound Namebutyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
PubChem CID153405800
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namebutyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCCCC
InChIInChI=1S/C23H36O6/c1-6-8-10-11-12-13-19(24)17-15-20(26-3)23(28-5)22(27-4)18(17)16-21(25)29-14-9-7-2/h15H,6-14,16H2,1-5H3
InChIKeyJCDIPTUQYCWJKI-UHFFFAOYSA-N
XLogP5.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.14
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 butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate?
The IUPAC name of butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate (CID 153405800) is butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate.
What is the SMILES notation for butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate?
The canonical SMILES for butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate is CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCCCC.
What is the InChIKey of butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate?
The InChIKey is JCDIPTUQYCWJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-6-8-10-11-12-13-19(24)17-15-20(26-3)23(28-5)22(27-4)18(17)16-21(25)29-14-9-7-2/h15H,6-14,16H2,1-5H3.
What are the key properties of butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate?
butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate has a molecular weight of 408.54 g/mol, XLogP of 5.14, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,3,4-trimethoxy-6-octanoylphenyl)acetate is sourced from PubChem (CID 153405800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).