ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)

C64H114O6 — CID 162242646

IUPACethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1
InChIInChI=1S/3C10H12O2.2C10H16.5C2H6.4CH4/c3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-2-9-7-4-5-8(6-7)10(9)3-1;5*1-2;;;;/h3*2-5,9H,6-7H2,1H3;2*7-10H,1-6H2;5*1-2H3;4*1H4
InChIKeyZWXGBIPTELIROG-UHFFFAOYSA-N
MW979.61 g/mol
LogP18.66
Rot. Bonds9

About ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)

ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 162242646) has the molecular formula C64H114O6 and a molecular weight of 979.61 g/mol. Its IUPAC name is ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Nameethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)
PubChem CID162242646
Molecular FormulaC64H114O6
Molecular Weight979.61 g/mol
Exact Mass978.86
IUPAC Nameethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1
InChIInChI=1S/3C10H12O2.2C10H16.5C2H6.4CH4/c3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-2-9-7-4-5-8(6-7)10(9)3-1;5*1-2;;;;/h3*2-5,9H,6-7H2,1H3;2*7-10H,1-6H2;5*1-2H3;4*1H4
InChIKeyZWXGBIPTELIROG-UHFFFAOYSA-N
XLogP18.66
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.61
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane) (CID 162242646) is ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane) is C.C.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.CC.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.Cc1ccccc1OCC1CO1.
What is the InChIKey of ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is ZWXGBIPTELIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H12O2.2C10H16.5C2H6.4CH4/c3*1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-2-9-7-4-5-8(6-7)10(9)3-1;5*1-2;;;;/h3*2-5,9H,6-7H2,1H3;2*7-10H,1-6H2;5*1-2H3;4*1H4.
What are the key properties of ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)?
ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 979.61 g/mol, XLogP of 18.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 162242646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).