acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate

C48H90O12 — CID 159864612

IUPACacetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
SMILESCC(=O)OOC(C)=O.CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C20H38O4.C4H6O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h3-22H2,1-2H3;3-18H2,1-2H3;1-2H3
InChIKeyNROOSOREDMMHOH-UHFFFAOYSA-N
MW859.24 g/mol
LogP14.13
Rot. Bonds36

About acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate

acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate (PubChem CID 159864612) has the molecular formula C48H90O12 and a molecular weight of 859.24 g/mol. Its IUPAC name is acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate.

Molecular Properties

Compound Nameacetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
PubChem CID159864612
Molecular FormulaC48H90O12
Molecular Weight859.24 g/mol
Exact Mass858.64
IUPAC Nameacetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
SMILESCC(=O)OOC(C)=O.CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C20H38O4.C4H6O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h3-22H2,1-2H3;3-18H2,1-2H3;1-2H3
InChIKeyNROOSOREDMMHOH-UHFFFAOYSA-N
XLogP14.13
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.24
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate?
The IUPAC name of acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate (CID 159864612) is acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate.
What is the SMILES notation for acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate?
The canonical SMILES for acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate is CC(=O)OOC(C)=O.CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.
What is the InChIKey of acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate?
The InChIKey is NROOSOREDMMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C20H38O4.C4H6O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19(21)23-24-20(22)18-16-14-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h3-22H2,1-2H3;3-18H2,1-2H3;1-2H3.
What are the key properties of acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate?
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate has a molecular weight of 859.24 g/mol, XLogP of 14.13, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate is sourced from PubChem (CID 159864612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).