heptadecan-9-yl 8-bromooctaneperoxoate

C25H49BrO3 — CID 170207034

IUPACheptadecan-9-yl 8-bromooctaneperoxoate
SMILESCCCCCCCCC(CCCCCCCC)OOC(=O)CCCCCCCBr
InChIInChI=1S/C25H49BrO3/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-29-25(27)22-18-14-11-15-19-23-26/h24H,3-23H2,1-2H3
InChIKeyBJORETJHHRDRIT-UHFFFAOYSA-N
MW477.57 g/mol
LogP9.07
Rot. Bonds23

About heptadecan-9-yl 8-bromooctaneperoxoate

heptadecan-9-yl 8-bromooctaneperoxoate (PubChem CID 170207034) has the molecular formula C25H49BrO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is heptadecan-9-yl 8-bromooctaneperoxoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-bromooctaneperoxoate
PubChem CID170207034
Molecular FormulaC25H49BrO3
Molecular Weight477.57 g/mol
Exact Mass476.29
IUPAC Nameheptadecan-9-yl 8-bromooctaneperoxoate
SMILESCCCCCCCCC(CCCCCCCC)OOC(=O)CCCCCCCBr
InChIInChI=1S/C25H49BrO3/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-29-25(27)22-18-14-11-15-19-23-26/h24H,3-23H2,1-2H3
InChIKeyBJORETJHHRDRIT-UHFFFAOYSA-N
XLogP9.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
tridecan-4-yl 6-bromohexanoate
CID 534934
5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
CID 159910032
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
tetradecan-2-yl 6-bromohexanoate
CID 534466
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-bromooctaneperoxoate?
The IUPAC name of heptadecan-9-yl 8-bromooctaneperoxoate (CID 170207034) is heptadecan-9-yl 8-bromooctaneperoxoate.
What is the SMILES notation for heptadecan-9-yl 8-bromooctaneperoxoate?
The canonical SMILES for heptadecan-9-yl 8-bromooctaneperoxoate is CCCCCCCCC(CCCCCCCC)OOC(=O)CCCCCCCBr.
What is the InChIKey of heptadecan-9-yl 8-bromooctaneperoxoate?
The InChIKey is BJORETJHHRDRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49BrO3/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-29-25(27)22-18-14-11-15-19-23-26/h24H,3-23H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-bromooctaneperoxoate?
heptadecan-9-yl 8-bromooctaneperoxoate has a molecular weight of 477.57 g/mol, XLogP of 9.07, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-bromooctaneperoxoate is sourced from PubChem (CID 170207034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).