butyl 3,7-dimethyloct-4-eneperoxoate

C14H26O3 — CID 57021385

IUPACbutyl 3,7-dimethyloct-4-eneperoxoate
SMILESCCCCOOC(=O)CC(C)C=CCC(C)C
InChIInChI=1S/C14H26O3/c1-5-6-10-16-17-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-13H,5-6,8,10-11H2,1-4H3
InChIKeyZOGPOCMXBWJNQC-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.89
Rot. Bonds9

About butyl 3,7-dimethyloct-4-eneperoxoate

butyl 3,7-dimethyloct-4-eneperoxoate (PubChem CID 57021385) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 3,7-dimethyloct-4-eneperoxoate.

Molecular Properties

Compound Namebutyl 3,7-dimethyloct-4-eneperoxoate
PubChem CID57021385
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namebutyl 3,7-dimethyloct-4-eneperoxoate
SMILESCCCCOOC(=O)CC(C)C=CCC(C)C
InChIInChI=1S/C14H26O3/c1-5-6-10-16-17-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-13H,5-6,8,10-11H2,1-4H3
InChIKeyZOGPOCMXBWJNQC-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methylnon-4-enoate
CID 14170346
(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
CID 23454310
4,8-dimethylnon-5-en-2-one
CID 91493464
dibutyl butanediperoxoate
CID 154146674
3-butylperoxy-3-oxopropanoic acid
CID 87528892
(Z,3R)-3-methyldec-4-enoic acid
CID 162918439
(Z)-3-methyldec-4-enoic acid
CID 131751127
3-methyldec-4-enoic acid
CID 579940
(E)-2-butoxy-3,7-dimethyloct-4-enal
CID 88768375
[(Z)-hept-4-enyl] pentaneperoxoate
CID 175496470
[(Z)-oct-5-enyl] pentaneperoxoate
CID 175496452
bis(butylperoxy) carbonate
CID 87894849

Frequently Asked Questions

What is the IUPAC name of butyl 3,7-dimethyloct-4-eneperoxoate?
The IUPAC name of butyl 3,7-dimethyloct-4-eneperoxoate (CID 57021385) is butyl 3,7-dimethyloct-4-eneperoxoate.
What is the SMILES notation for butyl 3,7-dimethyloct-4-eneperoxoate?
The canonical SMILES for butyl 3,7-dimethyloct-4-eneperoxoate is CCCCOOC(=O)CC(C)C=CCC(C)C.
What is the InChIKey of butyl 3,7-dimethyloct-4-eneperoxoate?
The InChIKey is ZOGPOCMXBWJNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-6-10-16-17-14(15)11-13(4)9-7-8-12(2)3/h7,9,12-13H,5-6,8,10-11H2,1-4H3.
What are the key properties of butyl 3,7-dimethyloct-4-eneperoxoate?
butyl 3,7-dimethyloct-4-eneperoxoate has a molecular weight of 242.36 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,7-dimethyloct-4-eneperoxoate is sourced from PubChem (CID 57021385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).