2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate

C38H42O7 — CID 88828312

IUPAC2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
SMILESCCCCCC(C(=O)OOOC(=O)C(CCCCC)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C38H42O7/c1-3-5-9-25-35(29-17-15-23-33(27-29)41-31-19-11-7-12-20-31)37(39)43-45-44-38(40)36(26-10-6-4-2)30-18-16-24-34(28-30)42-32-21-13-8-14-22-32/h7-8,11-24,27-28,35-36H,3-6,9-10,25-26H2,1-2H3
InChIKeyXMWURHSMLXQBCO-UHFFFAOYSA-N
MW610.75 g/mol
LogP10.23
Rot. Bonds18

About 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate

2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate (PubChem CID 88828312) has the molecular formula C38H42O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate.

Molecular Properties

Compound Name2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
PubChem CID88828312
Molecular FormulaC38H42O7
Molecular Weight610.75 g/mol
Exact Mass610.29
IUPAC Name2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
SMILESCCCCCC(C(=O)OOOC(=O)C(CCCCC)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C38H42O7/c1-3-5-9-25-35(29-17-15-23-33(27-29)41-31-19-11-7-12-20-31)37(39)43-45-44-38(40)36(26-10-6-4-2)30-18-16-24-34(28-30)42-32-21-13-8-14-22-32/h7-8,11-24,27-28,35-36H,3-6,9-10,25-26H2,1-2H3
InChIKeyXMWURHSMLXQBCO-UHFFFAOYSA-N
XLogP10.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-phenoxyphenyl)pentanoyloxy]alumanylium
CID 21416898
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
methyl 2-phenylheptanoate
CID 143443478
propan-2-yl 2-phenylheptanoate
CID 11075819
butyl 2-phenyltetradecanoate
CID 70564720
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
benzyl 2-phenylheptanoate
CID 175026183
2-phenylheptanamide
CID 67221214
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
(5S)-5-(3-methoxyphenyl)undecan-6-one
CID 124675003

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate?
The IUPAC name of 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate (CID 88828312) is 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate.
What is the SMILES notation for 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate?
The canonical SMILES for 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate is CCCCCC(C(=O)OOOC(=O)C(CCCCC)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate?
The InChIKey is XMWURHSMLXQBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O7/c1-3-5-9-25-35(29-17-15-23-33(27-29)41-31-19-11-7-12-20-31)37(39)43-45-44-38(40)36(26-10-6-4-2)30-18-16-24-34(28-30)42-32-21-13-8-14-22-32/h7-8,11-24,27-28,35-36H,3-6,9-10,25-26H2,1-2H3.
What are the key properties of 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate?
2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate has a molecular weight of 610.75 g/mol, XLogP of 10.23, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate is sourced from PubChem (CID 88828312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).