(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one

C11H12O3 — CID 15267285

IUPAC(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one
SMILESCC#CC[C@@]1(O)C=CC(=O)C=C1OC
InChIInChI=1S/C11H12O3/c1-3-4-6-11(13)7-5-9(12)8-10(11)14-2/h5,7-8,13H,6H2,1-2H3/t11-/m1/s1
InChIKeyINODFQFNYGTBBT-LLVKDONJSA-N
MW192.21 g/mol
LogP0.80
Rot. Bonds2

About (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one

(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one (PubChem CID 15267285) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one
PubChem CID15267285
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one
SMILESCC#CC[C@@]1(O)C=CC(=O)C=C1OC
InChIInChI=1S/C11H12O3/c1-3-4-6-11(13)7-5-9(12)8-10(11)14-2/h5,7-8,13H,6H2,1-2H3/t11-/m1/s1
InChIKeyINODFQFNYGTBBT-LLVKDONJSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one (CID 15267285) is (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one is CC#CC[C@@]1(O)C=CC(=O)C=C1OC.
What is the InChIKey of (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is INODFQFNYGTBBT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-4-6-11(13)7-5-9(12)8-10(11)14-2/h5,7-8,13H,6H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one?
(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 192.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15267285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).