2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C16H21NO4 — CID 67160436

IUPAC2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CC(O)C2)=C(C)C1=O
InChIInChI=1S/C16H21NO4/c1-9-10(2)16(21)13(11(3)15(9)20)5-4-6-14(19)17-7-12(18)8-17/h12,18H,4-8H2,1-3H3
InChIKeyXOTCWJBININWSV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds4

About 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67160436) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67160436
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC(=O)N2CC(O)C2)=C(C)C1=O
InChIInChI=1S/C16H21NO4/c1-9-10(2)16(21)13(11(3)15(9)20)5-4-6-14(19)17-7-12(18)8-17/h12,18H,4-8H2,1-3H3
InChIKeyXOTCWJBININWSV-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.16
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 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67160436) is 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC(=O)N2CC(O)C2)=C(C)C1=O.
What is the InChIKey of 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XOTCWJBININWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-10(2)16(21)13(11(3)15(9)20)5-4-6-14(19)17-7-12(18)8-17/h12,18H,4-8H2,1-3H3.
What are the key properties of 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67160436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).