octan-2-yl 2,3-dimethoxybenzenecarboperoxoate

C17H26O5 — CID 173267701

IUPACoctan-2-yl 2,3-dimethoxybenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C17H26O5/c1-5-6-7-8-10-13(2)21-22-17(18)14-11-9-12-15(19-3)16(14)20-4/h9,11-13H,5-8,10H2,1-4H3
InChIKeyNRMPYFPHPMIODS-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.15
Rot. Bonds10

About octan-2-yl 2,3-dimethoxybenzenecarboperoxoate

octan-2-yl 2,3-dimethoxybenzenecarboperoxoate (PubChem CID 173267701) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is octan-2-yl 2,3-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Nameoctan-2-yl 2,3-dimethoxybenzenecarboperoxoate
PubChem CID173267701
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameoctan-2-yl 2,3-dimethoxybenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C17H26O5/c1-5-6-7-8-10-13(2)21-22-17(18)14-11-9-12-15(19-3)16(14)20-4/h9,11-13H,5-8,10H2,1-4H3
InChIKeyNRMPYFPHPMIODS-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

propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266543
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
octan-2-yl naphthalene-1-carboxylate
CID 152706157
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
bis(2,3-dimethoxybenzoate);dioctyltin(2+)
CID 159937238
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
pentadecan-5-yl 2-methoxybenzoate
CID 531554

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The IUPAC name of octan-2-yl 2,3-dimethoxybenzenecarboperoxoate (CID 173267701) is octan-2-yl 2,3-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for octan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The canonical SMILES for octan-2-yl 2,3-dimethoxybenzenecarboperoxoate is CCCCCCC(C)OOC(=O)c1cccc(OC)c1OC.
What is the InChIKey of octan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
The InChIKey is NRMPYFPHPMIODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-5-6-7-8-10-13(2)21-22-17(18)14-11-9-12-15(19-3)16(14)20-4/h9,11-13H,5-8,10H2,1-4H3.
What are the key properties of octan-2-yl 2,3-dimethoxybenzenecarboperoxoate?
octan-2-yl 2,3-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 2,3-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).