heptadecanoyl heptadecaneperoxoate

C34H66O4 — CID 53438513

IUPACheptadecanoyl heptadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-38-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyUBCCOPPQEYCWSM-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.73
Rot. Bonds30

About heptadecanoyl heptadecaneperoxoate

heptadecanoyl heptadecaneperoxoate (PubChem CID 53438513) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is heptadecanoyl heptadecaneperoxoate.

Molecular Properties

Compound Nameheptadecanoyl heptadecaneperoxoate
PubChem CID53438513
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Nameheptadecanoyl heptadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-38-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyUBCCOPPQEYCWSM-UHFFFAOYSA-N
XLogP11.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
butanoyl octaneperoxoate
CID 155389347
propanoyl dodecaneperoxoate
CID 88596729
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
undecanoyloxy undecaneperoxoate
CID 88844001
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
amino nonaneperoxoate
CID 174849727
3-methylsulfanylpropanoyl hexadecaneperoxoate
CID 162488789

Frequently Asked Questions

What is the IUPAC name of heptadecanoyl heptadecaneperoxoate?
The IUPAC name of heptadecanoyl heptadecaneperoxoate (CID 53438513) is heptadecanoyl heptadecaneperoxoate.
What is the SMILES notation for heptadecanoyl heptadecaneperoxoate?
The canonical SMILES for heptadecanoyl heptadecaneperoxoate is CCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecanoyl heptadecaneperoxoate?
The InChIKey is UBCCOPPQEYCWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-38-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of heptadecanoyl heptadecaneperoxoate?
heptadecanoyl heptadecaneperoxoate has a molecular weight of 538.90 g/mol, XLogP of 11.73, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecanoyl heptadecaneperoxoate is sourced from PubChem (CID 53438513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).