methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate

C9H12O6 — CID 11845883

IUPACmethyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@]1(CCC=O)OCOC1=O
InChIInChI=1S/C9H12O6/c1-13-7(11)5-9(3-2-4-10)8(12)14-6-15-9/h4H,2-3,5-6H2,1H3/t9-/m1/s1
InChIKeyNLGUNCWRPYONKJ-SECBINFHSA-N
MW216.19 g/mol
LogP-0.20
Rot. Bonds5

About methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate

methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 11845883) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate
PubChem CID11845883
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namemethyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@]1(CCC=O)OCOC1=O
InChIInChI=1S/C9H12O6/c1-13-7(11)5-9(3-2-4-10)8(12)14-6-15-9/h4H,2-3,5-6H2,1H3/t9-/m1/s1
InChIKeyNLGUNCWRPYONKJ-SECBINFHSA-N
XLogP-0.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate (CID 11845883) is methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate is COC(=O)C[C@@]1(CCC=O)OCOC1=O.
What is the InChIKey of methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is NLGUNCWRPYONKJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O6/c1-13-7(11)5-9(3-2-4-10)8(12)14-6-15-9/h4H,2-3,5-6H2,1H3/t9-/m1/s1.
What are the key properties of methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 216.19 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-5-oxo-4-(3-oxopropyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 11845883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).