2-(3-methylbutyl)cyclopentane-1,3-dione

C10H16O2 — CID 574490

IUPAC2-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CCC1C(=O)CCC1=O
InChIInChI=1S/C10H16O2/c1-7(2)3-4-8-9(11)5-6-10(8)12/h7-8H,3-6H2,1-2H3
InChIKeyTYOWQTJGWOMCML-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds3

About 2-(3-methylbutyl)cyclopentane-1,3-dione

2-(3-methylbutyl)cyclopentane-1,3-dione (PubChem CID 574490) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3-methylbutyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3-methylbutyl)cyclopentane-1,3-dione
PubChem CID574490
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CCC1C(=O)CCC1=O
InChIInChI=1S/C10H16O2/c1-7(2)3-4-8-9(11)5-6-10(8)12/h7-8H,3-6H2,1-2H3
InChIKeyTYOWQTJGWOMCML-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
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 2-(3-methylbutyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(3-methylbutyl)cyclopentane-1,3-dione (CID 574490) is 2-(3-methylbutyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(3-methylbutyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(3-methylbutyl)cyclopentane-1,3-dione is CC(C)CCC1C(=O)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)cyclopentane-1,3-dione?
The InChIKey is TYOWQTJGWOMCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)3-4-8-9(11)5-6-10(8)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)cyclopentane-1,3-dione?
2-(3-methylbutyl)cyclopentane-1,3-dione has a molecular weight of 168.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)cyclopentane-1,3-dione is sourced from PubChem (CID 574490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).