3-hydroxypentyl 7,7-dimethyloctaneperoxoate

C15H30O4 — CID 87631164

IUPAC3-hydroxypentyl 7,7-dimethyloctaneperoxoate
SMILESCCC(O)CCOOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C15H30O4/c1-5-13(16)10-12-18-19-14(17)9-7-6-8-11-15(2,3)4/h13,16H,5-12H2,1-4H3
InChIKeyAPAYOXPXMRPIEX-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.62
Rot. Bonds10

About 3-hydroxypentyl 7,7-dimethyloctaneperoxoate

3-hydroxypentyl 7,7-dimethyloctaneperoxoate (PubChem CID 87631164) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-hydroxypentyl 7,7-dimethyloctaneperoxoate.

Molecular Properties

Compound Name3-hydroxypentyl 7,7-dimethyloctaneperoxoate
PubChem CID87631164
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name3-hydroxypentyl 7,7-dimethyloctaneperoxoate
SMILESCCC(O)CCOOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C15H30O4/c1-5-13(16)10-12-18-19-14(17)9-7-6-8-11-15(2,3)4/h13,16H,5-12H2,1-4H3
InChIKeyAPAYOXPXMRPIEX-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
hexan-3-yl 7,7-dimethyloctaneperoxoate
CID 150396608
9,9-dimethyldecan-3-ol
CID 156689502
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
CID 139970694
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
decyl 6,6-dimethylheptanoate
CID 141285002
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
1-(3-hydroxypentylperoxy)pentan-3-ol
CID 141103396
octadecyl octadecaneperoxoate
CID 139705570
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentyl 7,7-dimethyloctaneperoxoate?
The IUPAC name of 3-hydroxypentyl 7,7-dimethyloctaneperoxoate (CID 87631164) is 3-hydroxypentyl 7,7-dimethyloctaneperoxoate.
What is the SMILES notation for 3-hydroxypentyl 7,7-dimethyloctaneperoxoate?
The canonical SMILES for 3-hydroxypentyl 7,7-dimethyloctaneperoxoate is CCC(O)CCOOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of 3-hydroxypentyl 7,7-dimethyloctaneperoxoate?
The InChIKey is APAYOXPXMRPIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-5-13(16)10-12-18-19-14(17)9-7-6-8-11-15(2,3)4/h13,16H,5-12H2,1-4H3.
What are the key properties of 3-hydroxypentyl 7,7-dimethyloctaneperoxoate?
3-hydroxypentyl 7,7-dimethyloctaneperoxoate has a molecular weight of 274.40 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentyl 7,7-dimethyloctaneperoxoate is sourced from PubChem (CID 87631164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).