(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene

C27H48O3 — CID 121369515

IUPAC(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene
SMILESCCCCCCC(CC(CC)CCCC)CC(C)C(CCOc1ccccc1)OO
InChIInChI=1S/C27H48O3/c1-5-8-10-12-16-25(22-24(7-3)15-9-6-2)21-23(4)27(30-28)19-20-29-26-17-13-11-14-18-26/h11,13-14,17-18,23-25,27-28H,5-10,12,15-16,19-22H2,1-4H3
InChIKeyHNSHBXYMBJSOHU-UHFFFAOYSA-N
MW420.68 g/mol
LogP8.53
Rot. Bonds19

About (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene

(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene (PubChem CID 121369515) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene.

Molecular Properties

Compound Name(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene
PubChem CID121369515
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene
SMILESCCCCCCC(CC(CC)CCCC)CC(C)C(CCOc1ccccc1)OO
InChIInChI=1S/C27H48O3/c1-5-8-10-12-16-25(22-24(7-3)15-9-6-2)21-23(4)27(30-28)19-20-29-26-17-13-11-14-18-26/h11,13-14,17-18,23-25,27-28H,5-10,12,15-16,19-22H2,1-4H3
InChIKeyHNSHBXYMBJSOHU-UHFFFAOYSA-N
XLogP8.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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2-(2-phenoxyethoxy)tetradecanoic acid
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CID 60689825
2-(3-ethyl-1-phenylnonoxy)ethanol
CID 12997328
2-(2-phenoxyethyl)hexanoic acid
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ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene?
The IUPAC name of (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene (CID 121369515) is (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene.
What is the SMILES notation for (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene?
The canonical SMILES for (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene is CCCCCCC(CC(CC)CCCC)CC(C)C(CCOc1ccccc1)OO.
What is the InChIKey of (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene?
The InChIKey is HNSHBXYMBJSOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-5-8-10-12-16-25(22-24(7-3)15-9-6-2)21-23(4)27(30-28)19-20-29-26-17-13-11-14-18-26/h11,13-14,17-18,23-25,27-28H,5-10,12,15-16,19-22H2,1-4H3.
What are the key properties of (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene?
(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene has a molecular weight of 420.68 g/mol, XLogP of 8.53, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene is sourced from PubChem (CID 121369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).