(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

C12H20O5 — CID 70895459

IUPAC(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(O)CCC1CC1
InChIInChI=1S/C12H20O5/c1-8(14)12(2,7-13)11(16)17-10(15)6-5-9-3-4-9/h9-10,13,15H,3-7H2,1-2H3
InChIKeyZIVMRJVMNOMWSW-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.63
Rot. Bonds7

About (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (PubChem CID 70895459) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
PubChem CID70895459
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(O)CCC1CC1
InChIInChI=1S/C12H20O5/c1-8(14)12(2,7-13)11(16)17-10(15)6-5-9-3-4-9/h9-10,13,15H,3-7H2,1-2H3
InChIKeyZIVMRJVMNOMWSW-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The IUPAC name of (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (CID 70895459) is (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is CC(=O)C(C)(CO)C(=O)OC(O)CCC1CC1.
What is the InChIKey of (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The InChIKey is ZIVMRJVMNOMWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(14)12(2,7-13)11(16)17-10(15)6-5-9-3-4-9/h9-10,13,15H,3-7H2,1-2H3.
What are the key properties of (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
(3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate has a molecular weight of 244.29 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-hydroxypropyl) 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 70895459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).