dodecanoyl dodecaneperoxoate;propan-2-ol

C27H54O5 — CID 174989441

IUPACdodecanoyl dodecaneperoxoate;propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C3H8O/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(2)4/h3-22H2,1-2H3;3-4H,1-2H3
InChIKeyMTORRUDAVNJQIX-UHFFFAOYSA-N
MW458.72 g/mol
LogP8.22
Rot. Bonds20

About dodecanoyl dodecaneperoxoate;propan-2-ol

dodecanoyl dodecaneperoxoate;propan-2-ol (PubChem CID 174989441) has the molecular formula C27H54O5 and a molecular weight of 458.72 g/mol. Its IUPAC name is dodecanoyl dodecaneperoxoate;propan-2-ol.

Molecular Properties

Compound Namedodecanoyl dodecaneperoxoate;propan-2-ol
PubChem CID174989441
Molecular FormulaC27H54O5
Molecular Weight458.72 g/mol
Exact Mass458.40
IUPAC Namedodecanoyl dodecaneperoxoate;propan-2-ol
SMILESCC(C)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
InChIInChI=1S/C24H46O4.C3H8O/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(2)4/h3-22H2,1-2H3;3-4H,1-2H3
InChIKeyMTORRUDAVNJQIX-UHFFFAOYSA-N
XLogP8.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 58.22
H-Bond Donors ≤ 51
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

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
butanoyl octaneperoxoate
CID 155389347
3-methylbutanoyl nonaneperoxoate
CID 155389698
propanoyl dodecaneperoxoate
CID 88596729
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
undecanoyloxy undecaneperoxoate
CID 88844001
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
1-hydroxyethyl hexadecanoate
CID 87454687
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083

Frequently Asked Questions

What is the IUPAC name of dodecanoyl dodecaneperoxoate;propan-2-ol?
The IUPAC name of dodecanoyl dodecaneperoxoate;propan-2-ol (CID 174989441) is dodecanoyl dodecaneperoxoate;propan-2-ol.
What is the SMILES notation for dodecanoyl dodecaneperoxoate;propan-2-ol?
The canonical SMILES for dodecanoyl dodecaneperoxoate;propan-2-ol is CC(C)O.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.
What is the InChIKey of dodecanoyl dodecaneperoxoate;propan-2-ol?
The InChIKey is MTORRUDAVNJQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C3H8O/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(2)4/h3-22H2,1-2H3;3-4H,1-2H3.
What are the key properties of dodecanoyl dodecaneperoxoate;propan-2-ol?
dodecanoyl dodecaneperoxoate;propan-2-ol has a molecular weight of 458.72 g/mol, XLogP of 8.22, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl dodecaneperoxoate;propan-2-ol is sourced from PubChem (CID 174989441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).