6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate

C24H43O9P — CID 160797105

IUPAC6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCCCCOP(=O)(CCCC)OCCCCCCOOC(=O)C(=C)C
InChIInChI=1S/C24H43O9P/c1-6-7-20-34(27,30-18-14-10-8-12-16-28-32-23(25)21(2)3)31-19-15-11-9-13-17-29-33-24(26)22(4)5/h2,4,6-20H2,1,3,5H3
InChIKeySCOUIIRURJSIED-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.24
Rot. Bonds23

About 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate

6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate (PubChem CID 160797105) has the molecular formula C24H43O9P and a molecular weight of 506.57 g/mol. Its IUPAC name is 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate
PubChem CID160797105
Molecular FormulaC24H43O9P
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC Name6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCCCCCOP(=O)(CCCC)OCCCCCCOOC(=O)C(=C)C
InChIInChI=1S/C24H43O9P/c1-6-7-20-34(27,30-18-14-10-8-12-16-28-32-23(25)21(2)3)31-19-15-11-9-13-17-29-33-24(26)22(4)5/h2,4,6-20H2,1,3,5H3
InChIKeySCOUIIRURJSIED-UHFFFAOYSA-N
XLogP6.24
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
3-dibutoxyphosphorylpropyl acetate
CID 13088440
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431
2-nonylperoxy-2-oxoacetic acid
CID 175494267

Frequently Asked Questions

What is the IUPAC name of 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate?
The IUPAC name of 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate (CID 160797105) is 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCCCCCCOP(=O)(CCCC)OCCCCCCOOC(=O)C(=C)C.
What is the InChIKey of 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate?
The InChIKey is SCOUIIRURJSIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O9P/c1-6-7-20-34(27,30-18-14-10-8-12-16-28-32-23(25)21(2)3)31-19-15-11-9-13-17-29-33-24(26)22(4)5/h2,4,6-20H2,1,3,5H3.
What are the key properties of 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate?
6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate has a molecular weight of 506.57 g/mol, XLogP of 6.24, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl-[6-(2-methylprop-2-enoylperoxy)hexoxy]phosphoryl]oxyhexyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 160797105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).