1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione

C11H18O3 — CID 165475194

IUPAC1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione
SMILESCCC(C(=O)CCOC)C(=O)C1CC1
InChIInChI=1S/C11H18O3/c1-3-9(10(12)6-7-14-2)11(13)8-4-5-8/h8-9H,3-7H2,1-2H3
InChIKeyMBYZTLWUDGNCEK-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.60
Rot. Bonds7

About 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione

1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione (PubChem CID 165475194) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione
PubChem CID165475194
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione
SMILESCCC(C(=O)CCOC)C(=O)C1CC1
InChIInChI=1S/C11H18O3/c1-3-9(10(12)6-7-14-2)11(13)8-4-5-8/h8-9H,3-7H2,1-2H3
InChIKeyMBYZTLWUDGNCEK-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione (CID 165475194) is 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione is CCC(C(=O)CCOC)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione?
The InChIKey is MBYZTLWUDGNCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-9(10(12)6-7-14-2)11(13)8-4-5-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione?
1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione has a molecular weight of 198.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione is sourced from PubChem (CID 165475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).