hexyl propaneperoxoate

C9H18O3 — CID 21270826

IUPAChexyl propaneperoxoate
SMILESCCCCCCOOC(=O)CC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8-11-12-9(10)4-2/h3-8H2,1-2H3
InChIKeyOGAYPCYDMKMOAU-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.45
Rot. Bonds7

About hexyl propaneperoxoate

hexyl propaneperoxoate (PubChem CID 21270826) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is hexyl propaneperoxoate.

Molecular Properties

Compound Namehexyl propaneperoxoate
PubChem CID21270826
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namehexyl propaneperoxoate
SMILESCCCCCCOOC(=O)CC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8-11-12-9(10)4-2/h3-8H2,1-2H3
InChIKeyOGAYPCYDMKMOAU-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.45
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

octadecyl octadecaneperoxoate
CID 139705570
2-nonylperoxy-2-oxoacetic acid
CID 175494267
heptadecyl carbamoperoxoate
CID 90932133
octadecoxy carbonochloridate
CID 155797318
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
dibutyl butanediperoxoate
CID 154146674
propanoyl dodecaneperoxoate
CID 88596729
decyl prop-2-eneperoxoate
CID 151851991
2-hydroxyethyl octadecaneperoxoate
CID 87676050
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
pentyl propanoate;hydrofluoride
CID 174645674
nonyl undec-8-eneperoxoate
CID 91244158

Frequently Asked Questions

What is the IUPAC name of hexyl propaneperoxoate?
The IUPAC name of hexyl propaneperoxoate (CID 21270826) is hexyl propaneperoxoate.
What is the SMILES notation for hexyl propaneperoxoate?
The canonical SMILES for hexyl propaneperoxoate is CCCCCCOOC(=O)CC.
What is the InChIKey of hexyl propaneperoxoate?
The InChIKey is OGAYPCYDMKMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-7-8-11-12-9(10)4-2/h3-8H2,1-2H3.
What are the key properties of hexyl propaneperoxoate?
hexyl propaneperoxoate has a molecular weight of 174.24 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl propaneperoxoate is sourced from PubChem (CID 21270826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).