methyl (3S)-3,5-diacetyloxypentanoate

C10H16O6 — CID 131850965

IUPACmethyl (3S)-3,5-diacetyloxypentanoate
SMILESCOC(=O)C[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O6/c1-7(11)15-5-4-9(16-8(2)12)6-10(13)14-3/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyHKMGBYQXIWLHGR-VIFPVBQESA-N
MW232.23 g/mol
LogP0.43
Rot. Bonds6

About methyl (3S)-3,5-diacetyloxypentanoate

methyl (3S)-3,5-diacetyloxypentanoate (PubChem CID 131850965) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl (3S)-3,5-diacetyloxypentanoate.

Molecular Properties

Compound Namemethyl (3S)-3,5-diacetyloxypentanoate
PubChem CID131850965
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namemethyl (3S)-3,5-diacetyloxypentanoate
SMILESCOC(=O)C[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O6/c1-7(11)15-5-4-9(16-8(2)12)6-10(13)14-3/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyHKMGBYQXIWLHGR-VIFPVBQESA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3,5-diacetyloxypentanoate?
The IUPAC name of methyl (3S)-3,5-diacetyloxypentanoate (CID 131850965) is methyl (3S)-3,5-diacetyloxypentanoate.
What is the SMILES notation for methyl (3S)-3,5-diacetyloxypentanoate?
The canonical SMILES for methyl (3S)-3,5-diacetyloxypentanoate is COC(=O)C[C@H](CCOC(C)=O)OC(C)=O.
What is the InChIKey of methyl (3S)-3,5-diacetyloxypentanoate?
The InChIKey is HKMGBYQXIWLHGR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O6/c1-7(11)15-5-4-9(16-8(2)12)6-10(13)14-3/h9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3,5-diacetyloxypentanoate?
methyl (3S)-3,5-diacetyloxypentanoate has a molecular weight of 232.23 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3,5-diacetyloxypentanoate is sourced from PubChem (CID 131850965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).