[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate

C22H27NO4 — CID 14277777

IUPAC[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
SMILESCC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C22H27NO4/c1-14-15(2)22(26)20(16(3)21(14)25)19(18-9-8-11-23-13-18)10-6-5-7-12-27-17(4)24/h8-9,11,13,19H,5-7,10,12H2,1-4H3
InChIKeyLGDPNFPYQFDOKS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.09
Rot. Bonds8

About [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate

[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate (PubChem CID 14277777) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.

Molecular Properties

Compound Name[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
PubChem CID14277777
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
SMILESCC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C22H27NO4/c1-14-15(2)22(26)20(16(3)21(14)25)19(18-9-8-11-23-13-18)10-6-5-7-12-27-17(4)24/h8-9,11,13,19H,5-7,10,12H2,1-4H3
InChIKeyLGDPNFPYQFDOKS-UHFFFAOYSA-N
XLogP4.09
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The IUPAC name of [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate (CID 14277777) is [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.
What is the SMILES notation for [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The canonical SMILES for [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate is CC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1.
What is the InChIKey of [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
The InChIKey is LGDPNFPYQFDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14-15(2)22(26)20(16(3)21(14)25)19(18-9-8-11-23-13-18)10-6-5-7-12-27-17(4)24/h8-9,11,13,19H,5-7,10,12H2,1-4H3.
What are the key properties of [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate?
[6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate has a molecular weight of 369.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate is sourced from PubChem (CID 14277777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).