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

C9H10O2 — CID 4180576

IUPAC2-methyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H10O2/c1-3-6-9(2)7(10)4-5-8(9)11/h1H,4-6H2,2H3
InChIKeyLQCXAPHLYVLUKY-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.95
Rot. Bonds1

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

2-methyl-2-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 4180576) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-prop-2-ynylcyclopentane-1,3-dione
PubChem CID4180576
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-methyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C9H10O2/c1-3-6-9(2)7(10)4-5-8(9)11/h1H,4-6H2,2H3
InChIKeyLQCXAPHLYVLUKY-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.95
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-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione (CID 4180576) is 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione is C#CCC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is LQCXAPHLYVLUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-3-6-9(2)7(10)4-5-8(9)11/h1H,4-6H2,2H3.
What are the key properties of 2-methyl-2-prop-2-ynylcyclopentane-1,3-dione?
2-methyl-2-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 150.18 g/mol, XLogP of 0.95, 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-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 4180576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).