butan-2-yloxy pentaneperoxoate

C9H18O4 — CID 151530102

IUPACbutan-2-yloxy pentaneperoxoate
SMILESCCCCC(=O)OOOC(C)CC
InChIInChI=1S/C9H18O4/c1-4-6-7-9(10)12-13-11-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyPWHDIRRXFFCFKY-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.38
Rot. Bonds7

About butan-2-yloxy pentaneperoxoate

butan-2-yloxy pentaneperoxoate (PubChem CID 151530102) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is butan-2-yloxy pentaneperoxoate.

Molecular Properties

Compound Namebutan-2-yloxy pentaneperoxoate
PubChem CID151530102
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namebutan-2-yloxy pentaneperoxoate
SMILESCCCCC(=O)OOOC(C)CC
InChIInChI=1S/C9H18O4/c1-4-6-7-9(10)12-13-11-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyPWHDIRRXFFCFKY-UHFFFAOYSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl octaneperoxoate
CID 151142810
dibutan-2-yl hexanediperoxoate
CID 137374497
undecanoyloxy undecaneperoxoate
CID 88844001
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
hexan-2-yl butaneperoxoate
CID 88922989
2-hydroxybutanoyl pentaneperoxoate
CID 141213946
2-methylbutanoyl hexaneperoxoate
CID 155737850
octanoyl tridecaneperoxoate
CID 141014591
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy pentaneperoxoate?
The IUPAC name of butan-2-yloxy pentaneperoxoate (CID 151530102) is butan-2-yloxy pentaneperoxoate.
What is the SMILES notation for butan-2-yloxy pentaneperoxoate?
The canonical SMILES for butan-2-yloxy pentaneperoxoate is CCCCC(=O)OOOC(C)CC.
What is the InChIKey of butan-2-yloxy pentaneperoxoate?
The InChIKey is PWHDIRRXFFCFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-6-7-9(10)12-13-11-8(3)5-2/h8H,4-7H2,1-3H3.
What are the key properties of butan-2-yloxy pentaneperoxoate?
butan-2-yloxy pentaneperoxoate has a molecular weight of 190.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy pentaneperoxoate is sourced from PubChem (CID 151530102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).