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

C19H21NO4 — CID 14277771

IUPAC5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C19H21NO4/c1-11-12(2)19(24)17(13(3)18(11)23)15(7-4-8-16(21)22)14-6-5-9-20-10-14/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyOQHXUMKNZXYDHZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.22
Rot. Bonds6

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

5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid (PubChem CID 14277771) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid
PubChem CID14277771
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C19H21NO4/c1-11-12(2)19(24)17(13(3)18(11)23)15(7-4-8-16(21)22)14-6-5-9-20-10-14/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyOQHXUMKNZXYDHZ-UHFFFAOYSA-N
XLogP3.22
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid?
The IUPAC name of 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid (CID 14277771) is 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid.
What is the SMILES notation for 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid?
The canonical SMILES for 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid is CC1=C(C)C(=O)C(C(CCCC(=O)O)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid?
The InChIKey is OQHXUMKNZXYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-12(2)19(24)17(13(3)18(11)23)15(7-4-8-16(21)22)14-6-5-9-20-10-14/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,21,22).
What are the key properties of 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid?
5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid is sourced from PubChem (CID 14277771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).