2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C11H16O5 — CID 20595003

IUPAC2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C11H16O5/c1-7(12)11(4-5-11)6-10(2,8(13)14)9(15)16-3/h4-6H2,1-3H3,(H,13,14)
InChIKeyQRHSPCKSYWMIRE-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.01
Rot. Bonds5

About 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 20595003) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID20595003
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CC1(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C11H16O5/c1-7(12)11(4-5-11)6-10(2,8(13)14)9(15)16-3/h4-6H2,1-3H3,(H,13,14)
InChIKeyQRHSPCKSYWMIRE-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 20595003) is 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CC1(C(C)=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is QRHSPCKSYWMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)11(4-5-11)6-10(2,8(13)14)9(15)16-3/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylcyclopropyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 20595003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).