1-cyclopentylbutane-1,3-dione

C9H14O2 — CID 19757489

IUPAC1-cyclopentylbutane-1,3-dione
SMILESCC(=O)CC(=O)C1CCCC1
InChIInChI=1S/C9H14O2/c1-7(10)6-9(11)8-4-2-3-5-8/h8H,2-6H2,1H3
InChIKeyZYUBXNZUUOTOMM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds3

About 1-cyclopentylbutane-1,3-dione

1-cyclopentylbutane-1,3-dione (PubChem CID 19757489) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-cyclopentylbutane-1,3-dione.

Molecular Properties

Compound Name1-cyclopentylbutane-1,3-dione
PubChem CID19757489
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-cyclopentylbutane-1,3-dione
SMILESCC(=O)CC(=O)C1CCCC1
InChIInChI=1S/C9H14O2/c1-7(10)6-9(11)8-4-2-3-5-8/h8H,2-6H2,1H3
InChIKeyZYUBXNZUUOTOMM-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylbutane-1,3-dione?
The IUPAC name of 1-cyclopentylbutane-1,3-dione (CID 19757489) is 1-cyclopentylbutane-1,3-dione.
What is the SMILES notation for 1-cyclopentylbutane-1,3-dione?
The canonical SMILES for 1-cyclopentylbutane-1,3-dione is CC(=O)CC(=O)C1CCCC1.
What is the InChIKey of 1-cyclopentylbutane-1,3-dione?
The InChIKey is ZYUBXNZUUOTOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(10)6-9(11)8-4-2-3-5-8/h8H,2-6H2,1H3.
What are the key properties of 1-cyclopentylbutane-1,3-dione?
1-cyclopentylbutane-1,3-dione has a molecular weight of 154.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylbutane-1,3-dione is sourced from PubChem (CID 19757489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).