6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid

C20H23NO4 — CID 14277775

IUPAC6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C20H23NO4/c1-12-13(2)20(25)18(14(3)19(12)24)16(8-4-5-9-17(22)23)15-7-6-10-21-11-15/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyRGTJIZBZGKZANC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.61
Rot. Bonds7

About 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid

6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid (PubChem CID 14277775) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
PubChem CID14277775
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C20H23NO4/c1-12-13(2)20(25)18(14(3)19(12)24)16(8-4-5-9-17(22)23)15-7-6-10-21-11-15/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyRGTJIZBZGKZANC-UHFFFAOYSA-N
XLogP3.61
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)hexanoic acid?
The IUPAC name of 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid (CID 14277775) is 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid.
What is the SMILES notation for 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
The canonical SMILES for 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid is CC1=C(C)C(=O)C(C(CCCCC(=O)O)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
The InChIKey is RGTJIZBZGKZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-13(2)20(25)18(14(3)19(12)24)16(8-4-5-9-17(22)23)15-7-6-10-21-11-15/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H,22,23).
What are the key properties of 6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid?
6-pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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)hexanoic acid is sourced from PubChem (CID 14277775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).