octan-2-yl 3,5-dimethoxybenzenecarboperoxoate

C17H26O5 — CID 173266449

IUPACoctan-2-yl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-13(2)21-22-17(18)14-10-15(19-3)12-16(11-14)20-4/h10-13H,5-9H2,1-4H3
InChIKeyYNAACXIDLNYHFT-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.15
Rot. Bonds10

About octan-2-yl 3,5-dimethoxybenzenecarboperoxoate

octan-2-yl 3,5-dimethoxybenzenecarboperoxoate (PubChem CID 173266449) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is octan-2-yl 3,5-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Nameoctan-2-yl 3,5-dimethoxybenzenecarboperoxoate
PubChem CID173266449
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameoctan-2-yl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H26O5/c1-5-6-7-8-9-13(2)21-22-17(18)14-10-15(19-3)12-16(11-14)20-4/h10-13H,5-9H2,1-4H3
InChIKeyYNAACXIDLNYHFT-UHFFFAOYSA-N
XLogP4.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266268
1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-[1-(4-methoxybenzoyl)peroxyhexadecoxycarbonyloxy]hexadecyl 4-methoxybenzenecarboperoxoate
CID 139901170
propyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266062
(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
CID 125467434
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The IUPAC name of octan-2-yl 3,5-dimethoxybenzenecarboperoxoate (CID 173266449) is octan-2-yl 3,5-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for octan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The canonical SMILES for octan-2-yl 3,5-dimethoxybenzenecarboperoxoate is CCCCCCC(C)OOC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of octan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The InChIKey is YNAACXIDLNYHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-6-7-8-9-13(2)21-22-17(18)14-10-15(19-3)12-16(11-14)20-4/h10-13H,5-9H2,1-4H3.
What are the key properties of octan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate has a molecular weight of 310.39 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3,5-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).