(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate

C18H36O3 — CID 87161011

IUPAC(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate
SMILESCCCCCC(=O)OOCC(C)(CC)CCC(C)(C)CC
InChIInChI=1S/C18H36O3/c1-7-10-11-12-16(19)21-20-15-18(6,9-3)14-13-17(4,5)8-2/h7-15H2,1-6H3
InChIKeyHVQXXRMVWSWBOK-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.67
Rot. Bonds12

About (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate

(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate (PubChem CID 87161011) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate.

Molecular Properties

Compound Name(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate
PubChem CID87161011
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate
SMILESCCCCCC(=O)OOCC(C)(CC)CCC(C)(C)CC
InChIInChI=1S/C18H36O3/c1-7-10-11-12-16(19)21-20-15-18(6,9-3)14-13-17(4,5)8-2/h7-15H2,1-6H3
InChIKeyHVQXXRMVWSWBOK-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
octadecyl octadecaneperoxoate
CID 139705570
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate?
The IUPAC name of (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate (CID 87161011) is (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate.
What is the SMILES notation for (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate?
The canonical SMILES for (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate is CCCCCC(=O)OOCC(C)(CC)CCC(C)(C)CC.
What is the InChIKey of (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate?
The InChIKey is HVQXXRMVWSWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-7-10-11-12-16(19)21-20-15-18(6,9-3)14-13-17(4,5)8-2/h7-15H2,1-6H3.
What are the key properties of (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate?
(2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate has a molecular weight of 300.48 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,5,5-trimethylheptyl) hexaneperoxoate is sourced from PubChem (CID 87161011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).