2-butoxyethyl 3-methoxybenzenecarboperoxoate

C14H20O5 — CID 173266917

IUPAC2-butoxyethyl 3-methoxybenzenecarboperoxoate
SMILESCCCCOCCOOC(=O)c1cccc(OC)c1
InChIInChI=1S/C14H20O5/c1-3-4-8-17-9-10-18-19-14(15)12-6-5-7-13(11-12)16-2/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyXRRKZQROKMZCMS-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.60
Rot. Bonds9

About 2-butoxyethyl 3-methoxybenzenecarboperoxoate

2-butoxyethyl 3-methoxybenzenecarboperoxoate (PubChem CID 173266917) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-butoxyethyl 3-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name2-butoxyethyl 3-methoxybenzenecarboperoxoate
PubChem CID173266917
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-butoxyethyl 3-methoxybenzenecarboperoxoate
SMILESCCCCOCCOOC(=O)c1cccc(OC)c1
InChIInChI=1S/C14H20O5/c1-3-4-8-17-9-10-18-19-14(15)12-6-5-7-13(11-12)16-2/h5-7,11H,3-4,8-10H2,1-2H3
InChIKeyXRRKZQROKMZCMS-UHFFFAOYSA-N
XLogP2.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.60
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

bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
methane;pentyl 3-methoxybenzoate
CID 175424879
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
CID 173266553
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
CID 173267211
methyl 3-octoxybenzoate
CID 72706029
butyl 3-methylsulfonylbenzenecarboperoxoate
CID 174501040
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-methoxybenzenecarboperoxoate?
The IUPAC name of 2-butoxyethyl 3-methoxybenzenecarboperoxoate (CID 173266917) is 2-butoxyethyl 3-methoxybenzenecarboperoxoate.
What is the SMILES notation for 2-butoxyethyl 3-methoxybenzenecarboperoxoate?
The canonical SMILES for 2-butoxyethyl 3-methoxybenzenecarboperoxoate is CCCCOCCOOC(=O)c1cccc(OC)c1.
What is the InChIKey of 2-butoxyethyl 3-methoxybenzenecarboperoxoate?
The InChIKey is XRRKZQROKMZCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-8-17-9-10-18-19-14(15)12-6-5-7-13(11-12)16-2/h5-7,11H,3-4,8-10H2,1-2H3.
What are the key properties of 2-butoxyethyl 3-methoxybenzenecarboperoxoate?
2-butoxyethyl 3-methoxybenzenecarboperoxoate has a molecular weight of 268.31 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173266917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).