ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane

C34H54O3 — CID 167678538

IUPACethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane
SMILESC.C1CC2C3CCC(C3)C2C1.CC.CC.c1ccc(CCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C10H12O.C10H16.C9H10O2.2C2H6.CH4/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h1-5,10H,6-8H2;7-10H,1-6H2;1-5,9H,6-7H2;2*1-2H3;1H4
InChIKeyVEGUPXOSAQTZMS-UHFFFAOYSA-N
MW510.80 g/mol
LogP9.00
Rot. Bonds6

About ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane

ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane (PubChem CID 167678538) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Nameethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane
PubChem CID167678538
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Nameethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane
SMILESC.C1CC2C3CCC(C3)C2C1.CC.CC.c1ccc(CCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C10H12O.C10H16.C9H10O2.2C2H6.CH4/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h1-5,10H,6-8H2;7-10H,1-6H2;1-5,9H,6-7H2;2*1-2H3;1H4
InChIKeyVEGUPXOSAQTZMS-UHFFFAOYSA-N
XLogP9.00
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane?
The IUPAC name of ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane (CID 167678538) is ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane is C.C1CC2C3CCC(C3)C2C1.CC.CC.c1ccc(CCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane?
The InChIKey is VEGUPXOSAQTZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C10H16.C9H10O2.2C2H6.CH4/c1-2-4-9(5-3-1)6-7-10-8-11-10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2;/h1-5,10H,6-8H2;7-10H,1-6H2;1-5,9H,6-7H2;2*1-2H3;1H4.
What are the key properties of ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane?
ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane has a molecular weight of 510.80 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 167678538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).