2-but-3-ynyl-2-methylcyclopentane-1,3-dione

C10H12O2 — CID 10241128

IUPAC2-but-3-ynyl-2-methylcyclopentane-1,3-dione
SMILESC#CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C10H12O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h1H,4-7H2,2H3
InChIKeyOMYBVUCBIXBDIS-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.34
Rot. Bonds2

About 2-but-3-ynyl-2-methylcyclopentane-1,3-dione

2-but-3-ynyl-2-methylcyclopentane-1,3-dione (PubChem CID 10241128) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-but-3-ynyl-2-methylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-but-3-ynyl-2-methylcyclopentane-1,3-dione
PubChem CID10241128
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-but-3-ynyl-2-methylcyclopentane-1,3-dione
SMILESC#CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C10H12O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h1H,4-7H2,2H3
InChIKeyOMYBVUCBIXBDIS-UHFFFAOYSA-N
XLogP1.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

1,3-Cyclopentanedione, 2-methyl-2-(3-oxobutyl)-
CID 11063040
2-Methyl-2-prop-2-ynylcyclopentane-1,3-dione
CID 4180576
2-Propinyl-1,3-cyclopentanedion
CID 11643935
1,3-Cyclopentanedione, 2-ethyl-2-methyl-
CID 574386
1,3-Cyclopentanedione, 2,2-diethyl-
CID 10464532
2-Acetyl-2-(2-propynyl)cyclohexanone
CID 10419747
2-Methyl-2-propyl-1,3-cyclopentanedione
CID 12768974
(2S)-2-methyl-2-(2-oxopropyl)cyclopentan-1-one
CID 45098391
4-Prop-2-ynylcyclopentane-1,3-dione
CID 54406095
2-Methyl-2-prop-2-ynylcyclopentan-1-one
CID 72784709
(2R)-2-methyl-2-(2-oxopropyl)cyclopentan-1-one
CID 100985576
2-Ethyl-2-propylcyclopentane-1,3-dione
CID 154717966

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-2-methylcyclopentane-1,3-dione?
The IUPAC name of 2-but-3-ynyl-2-methylcyclopentane-1,3-dione (CID 10241128) is 2-but-3-ynyl-2-methylcyclopentane-1,3-dione.
What is the SMILES notation for 2-but-3-ynyl-2-methylcyclopentane-1,3-dione?
The canonical SMILES for 2-but-3-ynyl-2-methylcyclopentane-1,3-dione is C#CCCC1(C)C(=O)CCC1=O.
What is the InChIKey of 2-but-3-ynyl-2-methylcyclopentane-1,3-dione?
The InChIKey is OMYBVUCBIXBDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-4-7-10(2)8(11)5-6-9(10)12/h1H,4-7H2,2H3.
What are the key properties of 2-but-3-ynyl-2-methylcyclopentane-1,3-dione?
2-but-3-ynyl-2-methylcyclopentane-1,3-dione has a molecular weight of 164.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-2-methylcyclopentane-1,3-dione is sourced from PubChem (CID 10241128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).