ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene

C20H34O2 — CID 90767403

IUPACethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene
SMILESCC.Cc1c(COO)ccc2c1C(C)(C)C(C)(C)C(C)(C)C2
InChIInChI=1S/C18H28O2.C2H6/c1-12-14(11-20-19)9-8-13-10-16(2,3)18(6,7)17(4,5)15(12)13;1-2/h8-9,19H,10-11H2,1-7H3;1-2H3
InChIKeyUYJGFIUBVPOYQN-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.90
Rot. Bonds2

About ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene

ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene (PubChem CID 90767403) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene.

Molecular Properties

Compound Nameethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene
PubChem CID90767403
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene
SMILESCC.Cc1c(COO)ccc2c1C(C)(C)C(C)(C)C(C)(C)C2
InChIInChI=1S/C18H28O2.C2H6/c1-12-14(11-20-19)9-8-13-10-16(2,3)18(6,7)17(4,5)15(12)13;1-2/h8-9,19H,10-11H2,1-7H3;1-2H3
InChIKeyUYJGFIUBVPOYQN-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene?
The IUPAC name of ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene (CID 90767403) is ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene.
What is the SMILES notation for ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene?
The canonical SMILES for ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene is CC.Cc1c(COO)ccc2c1C(C)(C)C(C)(C)C(C)(C)C2.
What is the InChIKey of ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene?
The InChIKey is UYJGFIUBVPOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C2H6/c1-12-14(11-20-19)9-8-13-10-16(2,3)18(6,7)17(4,5)15(12)13;1-2/h8-9,19H,10-11H2,1-7H3;1-2H3.
What are the key properties of ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene?
ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene has a molecular weight of 306.49 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(hydroperoxymethyl)-2,2,3,3,4,4,5-heptamethyl-1H-naphthalene is sourced from PubChem (CID 90767403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).