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

C12H16O2 — CID 10559650

IUPAC2-butyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(CCCC)C(=O)CCC1=O
InChIInChI=1S/C12H16O2/c1-3-5-9-12(8-4-2)10(13)6-7-11(12)14/h2H,3,5-9H2,1H3
InChIKeyXPMBNZMCRJFUCZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.12
Rot. Bonds4

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

2-butyl-2-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 10559650) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-butyl-2-prop-2-ynylcyclopentane-1,3-dione
PubChem CID10559650
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-butyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(CCCC)C(=O)CCC1=O
InChIInChI=1S/C12H16O2/c1-3-5-9-12(8-4-2)10(13)6-7-11(12)14/h2H,3,5-9H2,1H3
InChIKeyXPMBNZMCRJFUCZ-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.12
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

2-Methyl-2-prop-2-ynylcyclopentane-1,3-dione
CID 4180576
2-Propinyl-1,3-cyclopentanedion
CID 11643935
2-Ethyl-2-(3-oxobutyl)cyclopentane-1,3-dione
CID 14411668
Cyclopentanone, 2-pentyl-3-(2-oxopropyl)
CID 89832690
1,3-Cyclopentanedione, 2-ethyl-2-methyl-
CID 574386
1,3-Cyclopentanedione, 2,2-diethyl-
CID 10464532
2-Methyl-2-propyl-1,3-cyclopentanedione
CID 12768974
4,4-Bis(prop-2-ynyl)heptane-3,5-dione
CID 12955169
(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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione (CID 10559650) is 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione is C#CCC1(CCCC)C(=O)CCC1=O.
What is the InChIKey of 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is XPMBNZMCRJFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-9-12(8-4-2)10(13)6-7-11(12)14/h2H,3,5-9H2,1H3.
What are the key properties of 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione?
2-butyl-2-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 192.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 10559650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).