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

C9H16O5 — CID 10608245

IUPAC(7-hydroperoxy-2-oxoheptan-3-yl) acetate
SMILESCC(=O)OC(CCCCOO)C(C)=O
InChIInChI=1S/C9H16O5/c1-7(10)9(14-8(2)11)5-3-4-6-13-12/h9,12H,3-6H2,1-2H3
InChIKeyAUELJHVNYWQLIL-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.17
Rot. Bonds7

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

(7-hydroperoxy-2-oxoheptan-3-yl) acetate (PubChem CID 10608245) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (7-hydroperoxy-2-oxoheptan-3-yl) acetate.

Molecular Properties

Compound Name(7-hydroperoxy-2-oxoheptan-3-yl) acetate
PubChem CID10608245
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(7-hydroperoxy-2-oxoheptan-3-yl) acetate
SMILESCC(=O)OC(CCCCOO)C(C)=O
InChIInChI=1S/C9H16O5/c1-7(10)9(14-8(2)11)5-3-4-6-13-12/h9,12H,3-6H2,1-2H3
InChIKeyAUELJHVNYWQLIL-UHFFFAOYSA-N
XLogP1.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-hydroperoxy-2-oxoheptan-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
acetic acid;1-hydroperoxy-10-methylundecane
CID 175978430
butyl 2-acetyloxyoctadecanoate
CID 87275943
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
1-hydroperoxy-6-methylheptane
CID 87470675
(1-ethoxy-3-oxobutan-2-yl) acetate
CID 174525276
(1-acetamido-3-oxobutan-2-yl) acetate
CID 139892418
3-methoxy-8-methylnonan-2-one
CID 87291086
butyl 2-acetyloxypentanoate
CID 141161504
(1-hydroxy-6-methoxyhexan-2-yl) acetate
CID 58841527

Frequently Asked Questions

What is the IUPAC name of (7-hydroperoxy-2-oxoheptan-3-yl) acetate?
The IUPAC name of (7-hydroperoxy-2-oxoheptan-3-yl) acetate (CID 10608245) is (7-hydroperoxy-2-oxoheptan-3-yl) acetate.
What is the SMILES notation for (7-hydroperoxy-2-oxoheptan-3-yl) acetate?
The canonical SMILES for (7-hydroperoxy-2-oxoheptan-3-yl) acetate is CC(=O)OC(CCCCOO)C(C)=O.
What is the InChIKey of (7-hydroperoxy-2-oxoheptan-3-yl) acetate?
The InChIKey is AUELJHVNYWQLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(10)9(14-8(2)11)5-3-4-6-13-12/h9,12H,3-6H2,1-2H3.
What are the key properties of (7-hydroperoxy-2-oxoheptan-3-yl) acetate?
(7-hydroperoxy-2-oxoheptan-3-yl) acetate has a molecular weight of 204.22 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroperoxy-2-oxoheptan-3-yl) acetate is sourced from PubChem (CID 10608245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).