[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate

C15H24O7 — CID 153317884

IUPAC[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OCCC(=O)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H24O7/c1-9(13(18)15(4,5)6)22-12(17)7-8-20-14(19)10(2)21-11(3)16/h9-10H,7-8H2,1-6H3
InChIKeyPJUZEENZXYNYFA-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.42
Rot. Bonds7

About [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate

[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate (PubChem CID 153317884) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate.

Molecular Properties

Compound Name[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
PubChem CID153317884
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)OCCC(=O)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C15H24O7/c1-9(13(18)15(4,5)6)22-12(17)7-8-20-14(19)10(2)21-11(3)16/h9-10H,7-8H2,1-6H3
InChIKeyPJUZEENZXYNYFA-UHFFFAOYSA-N
XLogP1.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate?
The IUPAC name of [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate (CID 153317884) is [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate.
What is the SMILES notation for [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate?
The canonical SMILES for [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate is CC(=O)OC(C)C(=O)OCCC(=O)OC(C)C(=O)C(C)(C)C.
What is the InChIKey of [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate?
The InChIKey is PJUZEENZXYNYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-9(13(18)15(4,5)6)22-12(17)7-8-20-14(19)10(2)21-11(3)16/h9-10H,7-8H2,1-6H3.
What are the key properties of [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate?
[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate has a molecular weight of 316.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate is sourced from PubChem (CID 153317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).