3-methylbutanoyl nonaneperoxoate

C14H26O4 — CID 155389698

IUPAC3-methylbutanoyl nonaneperoxoate
SMILESCCCCCCCCC(=O)OOC(=O)CC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-10-13(15)17-18-14(16)11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyQSTGEOIBFHYNLO-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.78
Rot. Bonds9

About 3-methylbutanoyl nonaneperoxoate

3-methylbutanoyl nonaneperoxoate (PubChem CID 155389698) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-methylbutanoyl nonaneperoxoate.

Molecular Properties

Compound Name3-methylbutanoyl nonaneperoxoate
PubChem CID155389698
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3-methylbutanoyl nonaneperoxoate
SMILESCCCCCCCCC(=O)OOC(=O)CC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-8-9-10-13(15)17-18-14(16)11-12(2)3/h12H,4-11H2,1-3H3
InChIKeyQSTGEOIBFHYNLO-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
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

dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
butanoyl octaneperoxoate
CID 155389347
propanoyl dodecaneperoxoate
CID 88596729
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
undecanoyloxy undecaneperoxoate
CID 88844001
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
CID 14608517
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl nonaneperoxoate?
The IUPAC name of 3-methylbutanoyl nonaneperoxoate (CID 155389698) is 3-methylbutanoyl nonaneperoxoate.
What is the SMILES notation for 3-methylbutanoyl nonaneperoxoate?
The canonical SMILES for 3-methylbutanoyl nonaneperoxoate is CCCCCCCCC(=O)OOC(=O)CC(C)C.
What is the InChIKey of 3-methylbutanoyl nonaneperoxoate?
The InChIKey is QSTGEOIBFHYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-8-9-10-13(15)17-18-14(16)11-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 3-methylbutanoyl nonaneperoxoate?
3-methylbutanoyl nonaneperoxoate has a molecular weight of 258.36 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl nonaneperoxoate is sourced from PubChem (CID 155389698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).