hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene

C32H52O3 — CID 143107299

IUPAChydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene
SMILESCCCOc1ccc(C(CC)(CC)c2ccc(CCC(C)C(C)(C)C)c(C)c2)cc1C.CCOO
InChIInChI=1S/C30H46O.C2H6O2/c1-10-19-31-28-18-17-27(21-23(28)5)30(11-2,12-3)26-16-15-25(22(4)20-26)14-13-24(6)29(7,8)9;1-2-4-3/h15-18,20-21,24H,10-14,19H2,1-9H3;3H,2H2,1H3
InChIKeyZNIJJBPIHMZNSE-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.31
Rot. Bonds11

About hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene

hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene (PubChem CID 143107299) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene.

Molecular Properties

Compound Namehydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene
PubChem CID143107299
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Namehydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene
SMILESCCCOc1ccc(C(CC)(CC)c2ccc(CCC(C)C(C)(C)C)c(C)c2)cc1C.CCOO
InChIInChI=1S/C30H46O.C2H6O2/c1-10-19-31-28-18-17-27(21-23(28)5)30(11-2,12-3)26-16-15-25(22(4)20-26)14-13-24(6)29(7,8)9;1-2-4-3/h15-18,20-21,24H,10-14,19H2,1-9H3;3H,2H2,1H3
InChIKeyZNIJJBPIHMZNSE-UHFFFAOYSA-N
XLogP9.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene?
The IUPAC name of hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene (CID 143107299) is hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene.
What is the SMILES notation for hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene?
The canonical SMILES for hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene is CCCOc1ccc(C(CC)(CC)c2ccc(CCC(C)C(C)(C)C)c(C)c2)cc1C.CCOO.
What is the InChIKey of hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene?
The InChIKey is ZNIJJBPIHMZNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O.C2H6O2/c1-10-19-31-28-18-17-27(21-23(28)5)30(11-2,12-3)26-16-15-25(22(4)20-26)14-13-24(6)29(7,8)9;1-2-4-3/h15-18,20-21,24H,10-14,19H2,1-9H3;3H,2H2,1H3.
What are the key properties of hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene?
hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene has a molecular weight of 484.77 g/mol, XLogP of 9.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene is sourced from PubChem (CID 143107299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).