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

C13H18O2 — CID 10488497

IUPAC2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(CCCCC)C(=O)CCC1=O
InChIInChI=1S/C13H18O2/c1-3-5-6-10-13(9-4-2)11(14)7-8-12(13)15/h2H,3,5-10H2,1H3
InChIKeyFMCBOWCNFNBMBW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.51
Rot. Bonds5

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

2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 10488497) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione
PubChem CID10488497
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CCC1(CCCCC)C(=O)CCC1=O
InChIInChI=1S/C13H18O2/c1-3-5-6-10-13(9-4-2)11(14)7-8-12(13)15/h2H,3,5-10H2,1H3
InChIKeyFMCBOWCNFNBMBW-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2-prop-2-ynylcyclopentane-1,3-dione
CID 4180576
(5R,10R)-10-prop-2-ynylspiro[4.5]decane-4,9-dione
CID 102132299
Cyclopentanone, 2-pentyl-3-(2-oxopropyl)
CID 89832690
2-Acetyl-2-(2-propynyl)cyclohexanone
CID 10419747
12-Tridecyn-3-one, 2,2-dimethyl-
CID 10955172
2-Methyl-2-propyl-1,3-cyclopentanedione
CID 12768974
2-Methyl-2-prop-2-ynylcyclopentan-1-one
CID 72784709
2-(3,3-Dimethylbutanoyl)cyclopentan-1-one
CID 101203090
2-Hex-5-ynyl-2-methylcyclohexane-1,3-dione
CID 134834267
cis-(2S,3R)-2-methyl-3-pentyl-2-prop-2-ynylcyclopentan-1-one
CID 134966261
2-Ethyl-2-propylcyclopentane-1,3-dione
CID 154717966
2-Methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione (CID 10488497) is 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione is C#CCC1(CCCCC)C(=O)CCC1=O.
What is the InChIKey of 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is FMCBOWCNFNBMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-5-6-10-13(9-4-2)11(14)7-8-12(13)15/h2H,3,5-10H2,1H3.
What are the key properties of 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione?
2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 206.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 10488497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).