(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate

C10H18O6 — CID 10537632

IUPAC(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate
SMILESCOC(CCCC(OC(C)=O)C(C)=O)OO
InChIInChI=1S/C10H18O6/c1-7(11)9(15-8(2)12)5-4-6-10(14-3)16-13/h9-10,13H,4-6H2,1-3H3
InChIKeyMMAVNNZMUFRWDD-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.14
Rot. Bonds8

About (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate

(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate (PubChem CID 10537632) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate.

Molecular Properties

Compound Name(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate
PubChem CID10537632
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate
SMILESCOC(CCCC(OC(C)=O)C(C)=O)OO
InChIInChI=1S/C10H18O6/c1-7(11)9(15-8(2)12)5-4-6-10(14-3)16-13/h9-10,13H,4-6H2,1-3H3
InChIKeyMMAVNNZMUFRWDD-UHFFFAOYSA-N
XLogP1.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-7-(oxan-2-yloxy)heptan-2-one
CID 15415821
7-(Oxan-2-yloxy)-3-propan-2-yloxyheptan-2-one
CID 134905362
(2-Acetyl-6-methoxyoxan-4-yl) acetate
CID 137533932
(7-Hydroperoxy-2-oxoheptan-3-yl) acetate
CID 10608245
(7,7-Dimethoxy-2-oxoheptan-3-yl) acetate
CID 10609604
(6-Hydroperoxy-6-methoxy-1-oxohexan-2-yl) acetate
CID 10727625
6-Butyl-5-oxooxan-2-yl acetate
CID 71370202
(7,7-Dimethoxy-6-oxoheptyl) acetate
CID 101457017

Frequently Asked Questions

What is the IUPAC name of (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate?
The IUPAC name of (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate (CID 10537632) is (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate.
What is the SMILES notation for (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate?
The canonical SMILES for (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate is COC(CCCC(OC(C)=O)C(C)=O)OO.
What is the InChIKey of (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate?
The InChIKey is MMAVNNZMUFRWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-7(11)9(15-8(2)12)5-4-6-10(14-3)16-13/h9-10,13H,4-6H2,1-3H3.
What are the key properties of (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate?
(7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate has a molecular weight of 234.25 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate is sourced from PubChem (CID 10537632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).