[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate

C14H22O6 — CID 58150315

IUPAC[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate
SMILESC=C(C)C(=O)OC(CO)COC(=O)C(C)C(C)C(C)=O
InChIInChI=1S/C14H22O6/c1-8(2)13(17)20-12(6-15)7-19-14(18)10(4)9(3)11(5)16/h9-10,12,15H,1,6-7H2,2-5H3
InChIKeyIIZHKXPRKZHPBP-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.87
Rot. Bonds8

About [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate

[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate (PubChem CID 58150315) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate
PubChem CID58150315
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate
SMILESC=C(C)C(=O)OC(CO)COC(=O)C(C)C(C)C(C)=O
InChIInChI=1S/C14H22O6/c1-8(2)13(17)20-12(6-15)7-19-14(18)10(4)9(3)11(5)16/h9-10,12,15H,1,6-7H2,2-5H3
InChIKeyIIZHKXPRKZHPBP-UHFFFAOYSA-N
XLogP0.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate?
The IUPAC name of [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate (CID 58150315) is [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate.
What is the SMILES notation for [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate?
The canonical SMILES for [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate is C=C(C)C(=O)OC(CO)COC(=O)C(C)C(C)C(C)=O.
What is the InChIKey of [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate?
The InChIKey is IIZHKXPRKZHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(2)13(17)20-12(6-15)7-19-14(18)10(4)9(3)11(5)16/h9-10,12,15H,1,6-7H2,2-5H3.
What are the key properties of [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate?
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate has a molecular weight of 286.32 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2,3-dimethyl-4-oxopentanoate is sourced from PubChem (CID 58150315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).