2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione

C11H14O2 — CID 125484295

IUPAC2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
SMILESC#C[C@@H](C)C1(C)C(=O)CCCC1=O
InChIInChI=1S/C11H14O2/c1-4-8(2)11(3)9(12)6-5-7-10(11)13/h1,8H,5-7H2,2-3H3/t8-/m1/s1
InChIKeyHLVJNEKTQMJSKL-MRVPVSSYSA-N
MW178.23 g/mol
LogP1.58
Rot. Bonds1

About 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione

2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione (PubChem CID 125484295) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
PubChem CID125484295
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
SMILESC#C[C@@H](C)C1(C)C(=O)CCCC1=O
InChIInChI=1S/C11H14O2/c1-4-8(2)11(3)9(12)6-5-7-10(11)13/h1,8H,5-7H2,2-3H3/t8-/m1/s1
InChIKeyHLVJNEKTQMJSKL-MRVPVSSYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione (CID 125484295) is 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione is C#C[C@@H](C)C1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione?
The InChIKey is HLVJNEKTQMJSKL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-8(2)11(3)9(12)6-5-7-10(11)13/h1,8H,5-7H2,2-3H3/t8-/m1/s1.
What are the key properties of 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione?
2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione has a molecular weight of 178.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 125484295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).