1-(2-methylcyclopropyl)pentane-1,3-dione

C9H14O2 — CID 131230406

IUPAC1-(2-methylcyclopropyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)C1CC1C
InChIInChI=1S/C9H14O2/c1-3-7(10)5-9(11)8-4-6(8)2/h6,8H,3-5H2,1-2H3
InChIKeyFXRSYOXFPDKZAQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds4

About 1-(2-methylcyclopropyl)pentane-1,3-dione

1-(2-methylcyclopropyl)pentane-1,3-dione (PubChem CID 131230406) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(2-methylcyclopropyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(2-methylcyclopropyl)pentane-1,3-dione
PubChem CID131230406
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(2-methylcyclopropyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)C1CC1C
InChIInChI=1S/C9H14O2/c1-3-7(10)5-9(11)8-4-6(8)2/h6,8H,3-5H2,1-2H3
InChIKeyFXRSYOXFPDKZAQ-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
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-(2-methylcyclopropyl)pentane-1,3-dione?
The IUPAC name of 1-(2-methylcyclopropyl)pentane-1,3-dione (CID 131230406) is 1-(2-methylcyclopropyl)pentane-1,3-dione.
What is the SMILES notation for 1-(2-methylcyclopropyl)pentane-1,3-dione?
The canonical SMILES for 1-(2-methylcyclopropyl)pentane-1,3-dione is CCC(=O)CC(=O)C1CC1C.
What is the InChIKey of 1-(2-methylcyclopropyl)pentane-1,3-dione?
The InChIKey is FXRSYOXFPDKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7(10)5-9(11)8-4-6(8)2/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(2-methylcyclopropyl)pentane-1,3-dione?
1-(2-methylcyclopropyl)pentane-1,3-dione has a molecular weight of 154.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopropyl)pentane-1,3-dione is sourced from PubChem (CID 131230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).