2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H23NO3 — CID 14277773

IUPAC2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCO)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C19H23NO3/c1-12-13(2)19(23)17(14(3)18(12)22)16(8-4-5-10-21)15-7-6-9-20-11-15/h6-7,9,11,16,21H,4-5,8,10H2,1-3H3
InChIKeyJHIMZIRSNXIKSN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.13
Rot. Bonds6

About 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14277773) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID14277773
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCO)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C19H23NO3/c1-12-13(2)19(23)17(14(3)18(12)22)16(8-4-5-10-21)15-7-6-9-20-11-15/h6-7,9,11,16,21H,4-5,8,10H2,1-3H3
InChIKeyJHIMZIRSNXIKSN-UHFFFAOYSA-N
XLogP3.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.13
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 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 14277773) is 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(CCCCO)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JHIMZIRSNXIKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-13(2)19(23)17(14(3)18(12)22)16(8-4-5-10-21)15-7-6-9-20-11-15/h6-7,9,11,16,21H,4-5,8,10H2,1-3H3.
What are the key properties of 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 313.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).