1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one

C13H23O5P — CID 89251764

IUPAC1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one
SMILESCOP(=O)(CC(=O)C1(C(=O)CCC(C)C)CC1)OC
InChIInChI=1S/C13H23O5P/c1-10(2)5-6-11(14)13(7-8-13)12(15)9-19(16,17-3)18-4/h10H,5-9H2,1-4H3
InChIKeyJZGGEWHHJVZVRM-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.83
Rot. Bonds9

About 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one

1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one (PubChem CID 89251764) has the molecular formula C13H23O5P and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one
PubChem CID89251764
Molecular FormulaC13H23O5P
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Name1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one
SMILESCOP(=O)(CC(=O)C1(C(=O)CCC(C)C)CC1)OC
InChIInChI=1S/C13H23O5P/c1-10(2)5-6-11(14)13(7-8-13)12(15)9-19(16,17-3)18-4/h10H,5-9H2,1-4H3
InChIKeyJZGGEWHHJVZVRM-UHFFFAOYSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one?
The IUPAC name of 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one (CID 89251764) is 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one?
The canonical SMILES for 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one is COP(=O)(CC(=O)C1(C(=O)CCC(C)C)CC1)OC.
What is the InChIKey of 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one?
The InChIKey is JZGGEWHHJVZVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O5P/c1-10(2)5-6-11(14)13(7-8-13)12(15)9-19(16,17-3)18-4/h10H,5-9H2,1-4H3.
What are the key properties of 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one?
1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one has a molecular weight of 290.30 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-dimethoxyphosphorylacetyl)cyclopropyl]-4-methylpentan-1-one is sourced from PubChem (CID 89251764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).