hex-2-ynyl hexaneperoxoate

C12H20O3 — CID 175496531

IUPAChex-2-ynyl hexaneperoxoate
SMILESCCCC#CCOOC(=O)CCCCC
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11-14-15-12(13)10-8-6-4-2/h3-6,8,10-11H2,1-2H3
InChIKeyRIHXCLIJAQERAY-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.85
Rot. Bonds7

About hex-2-ynyl hexaneperoxoate

hex-2-ynyl hexaneperoxoate (PubChem CID 175496531) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is hex-2-ynyl hexaneperoxoate.

Molecular Properties

Compound Namehex-2-ynyl hexaneperoxoate
PubChem CID175496531
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namehex-2-ynyl hexaneperoxoate
SMILESCCCC#CCOOC(=O)CCCCC
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11-14-15-12(13)10-8-6-4-2/h3-6,8,10-11H2,1-2H3
InChIKeyRIHXCLIJAQERAY-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hex-2-ynyl octanoate
CID 175943917
hept-2-ynyl hexanoate
CID 175496353
2-hydroxyethyl octadecaneperoxoate
CID 87676050
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
octadecyl octadecaneperoxoate
CID 139705570
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
methyl octadec-9-ynoate
CID 534587
2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237
butanoyl octaneperoxoate
CID 155389347
undecanoyloxy undecaneperoxoate
CID 88844001

Frequently Asked Questions

What is the IUPAC name of hex-2-ynyl hexaneperoxoate?
The IUPAC name of hex-2-ynyl hexaneperoxoate (CID 175496531) is hex-2-ynyl hexaneperoxoate.
What is the SMILES notation for hex-2-ynyl hexaneperoxoate?
The canonical SMILES for hex-2-ynyl hexaneperoxoate is CCCC#CCOOC(=O)CCCCC.
What is the InChIKey of hex-2-ynyl hexaneperoxoate?
The InChIKey is RIHXCLIJAQERAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-7-9-11-14-15-12(13)10-8-6-4-2/h3-6,8,10-11H2,1-2H3.
What are the key properties of hex-2-ynyl hexaneperoxoate?
hex-2-ynyl hexaneperoxoate has a molecular weight of 212.29 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynyl hexaneperoxoate is sourced from PubChem (CID 175496531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).