2-methyl-2-prop-2-ynylcyclohexane-1,3-dione

C10H12O2 — CID 544176

IUPAC2-methyl-2-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H12O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h1H,4-7H2,2H3
InChIKeyAQLBDNIXPWFZLZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.34
Rot. Bonds1

About 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione

2-methyl-2-prop-2-ynylcyclohexane-1,3-dione (PubChem CID 544176) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-prop-2-ynylcyclohexane-1,3-dione
PubChem CID544176
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-methyl-2-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H12O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h1H,4-7H2,2H3
InChIKeyAQLBDNIXPWFZLZ-UHFFFAOYSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.34
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-methyl-2-prop-2-ynylcyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione (CID 544176) is 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione is C#CCC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione?
The InChIKey is AQLBDNIXPWFZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h1H,4-7H2,2H3.
What are the key properties of 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione?
2-methyl-2-prop-2-ynylcyclohexane-1,3-dione has a molecular weight of 164.20 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-ynylcyclohexane-1,3-dione is sourced from PubChem (CID 544176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).