1-(1-propanoylcyclopropyl)propan-1-one

C9H14O2 — CID 5243904

IUPAC1-(1-propanoylcyclopropyl)propan-1-one
SMILESCCC(=O)C1(C(=O)CC)CC1
InChIInChI=1S/C9H14O2/c1-3-7(10)9(5-6-9)8(11)4-2/h3-6H2,1-2H3
InChIKeyXRCDIDUUTIMMIX-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds4

About 1-(1-propanoylcyclopropyl)propan-1-one

1-(1-propanoylcyclopropyl)propan-1-one (PubChem CID 5243904) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(1-propanoylcyclopropyl)propan-1-one.

Molecular Properties

Compound Name1-(1-propanoylcyclopropyl)propan-1-one
PubChem CID5243904
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(1-propanoylcyclopropyl)propan-1-one
SMILESCCC(=O)C1(C(=O)CC)CC1
InChIInChI=1S/C9H14O2/c1-3-7(10)9(5-6-9)8(11)4-2/h3-6H2,1-2H3
InChIKeyXRCDIDUUTIMMIX-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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-(1-propanoylcyclopropyl)propan-1-one?
The IUPAC name of 1-(1-propanoylcyclopropyl)propan-1-one (CID 5243904) is 1-(1-propanoylcyclopropyl)propan-1-one.
What is the SMILES notation for 1-(1-propanoylcyclopropyl)propan-1-one?
The canonical SMILES for 1-(1-propanoylcyclopropyl)propan-1-one is CCC(=O)C1(C(=O)CC)CC1.
What is the InChIKey of 1-(1-propanoylcyclopropyl)propan-1-one?
The InChIKey is XRCDIDUUTIMMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7(10)9(5-6-9)8(11)4-2/h3-6H2,1-2H3.
What are the key properties of 1-(1-propanoylcyclopropyl)propan-1-one?
1-(1-propanoylcyclopropyl)propan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propanoylcyclopropyl)propan-1-one is sourced from PubChem (CID 5243904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).