8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid

C22H27NO4 — CID 14576262

IUPAC8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C22H27NO4/c1-14-15(2)22(27)20(16(3)21(14)26)18(17-9-8-12-23-13-17)10-6-4-5-7-11-19(24)25/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyYKGCSYPWCNHLIO-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.40
Rot. Bonds9

About 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid

8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (PubChem CID 14576262) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.

Molecular Properties

Compound Name8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
PubChem CID14576262
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C22H27NO4/c1-14-15(2)22(27)20(16(3)21(14)26)18(17-9-8-12-23-13-17)10-6-4-5-7-11-19(24)25/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyYKGCSYPWCNHLIO-UHFFFAOYSA-N
XLogP4.40
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.40
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 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The IUPAC name of 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid (CID 14576262) is 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid.
What is the SMILES notation for 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The canonical SMILES for 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid is CC1=C(C)C(=O)C(C(CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
The InChIKey is YKGCSYPWCNHLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-14-15(2)22(27)20(16(3)21(14)26)18(17-9-8-12-23-13-17)10-6-4-5-7-11-19(24)25/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,24,25).
What are the key properties of 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid?
8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid is sourced from PubChem (CID 14576262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).