hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate

C14H26O5 — CID 141015368

IUPAChexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
SMILESCCCCCC(=O)OOC(=O)C(CCCC)C(C)O
InChIInChI=1S/C14H26O5/c1-4-6-8-10-13(16)18-19-14(17)12(11(3)15)9-7-5-2/h11-12,15H,4-10H2,1-3H3
InChIKeyABYZARWWKPMPCZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.76
Rot. Bonds9

About hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate

hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate (PubChem CID 141015368) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate.

Molecular Properties

Compound Namehexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
PubChem CID141015368
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namehexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
SMILESCCCCCC(=O)OOC(=O)C(CCCC)C(C)O
InChIInChI=1S/C14H26O5/c1-4-6-8-10-13(16)18-19-14(17)12(11(3)15)9-7-5-2/h11-12,15H,4-10H2,1-3H3
InChIKeyABYZARWWKPMPCZ-UHFFFAOYSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.76
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 hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate 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

dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
2-methylbutanoyl hexaneperoxoate
CID 155737850
heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate
CID 140699791
octanoyl 2-octyldodecaneperoxoate
CID 140895237
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
butanoyl octaneperoxoate
CID 155389347
3-methylbutanoyl nonaneperoxoate
CID 155389698
2-hydroxybutanoyl pentaneperoxoate
CID 141213946

Frequently Asked Questions

What is the IUPAC name of hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate?
The IUPAC name of hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate (CID 141015368) is hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate.
What is the SMILES notation for hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate?
The canonical SMILES for hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate is CCCCCC(=O)OOC(=O)C(CCCC)C(C)O.
What is the InChIKey of hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate?
The InChIKey is ABYZARWWKPMPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-6-8-10-13(16)18-19-14(17)12(11(3)15)9-7-5-2/h11-12,15H,4-10H2,1-3H3.
What are the key properties of hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate?
hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate has a molecular weight of 274.36 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate is sourced from PubChem (CID 141015368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).