acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one

C39H63F2NO5 — CID 143763773

IUPACacetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one
SMILESC.C#C.CC.CC(C)=O.CCc1cccc(F)c1O.CO.COCC(C)(C)CC(C)CCC(C)=O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H24O2.C10H8FN.C8H9FO.C3H6O.C2H6.C2H2.CH4O.CH4/c1-10(6-7-11(2)13)8-12(3,4)9-14-5;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3(2)4;3*1-2;/h10H,6-9H2,1-5H3;2-6H,1H3;3-5,10H,2H2,1H3;1-2H3;1-2H3;1-2H;2H,1H3;1H4
InChIKeyFOZALZYRFINVCX-UHFFFAOYSA-N
MW663.93 g/mol
LogP9.95
Rot. Bonds8

About acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one

acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one (PubChem CID 143763773) has the molecular formula C39H63F2NO5 and a molecular weight of 663.93 g/mol. Its IUPAC name is acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one.

Molecular Properties

Compound Nameacetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one
PubChem CID143763773
Molecular FormulaC39H63F2NO5
Molecular Weight663.93 g/mol
Exact Mass663.47
IUPAC Nameacetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one
SMILESC.C#C.CC.CC(C)=O.CCc1cccc(F)c1O.CO.COCC(C)(C)CC(C)CCC(C)=O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C12H24O2.C10H8FN.C8H9FO.C3H6O.C2H6.C2H2.CH4O.CH4/c1-10(6-7-11(2)13)8-12(3,4)9-14-5;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3(2)4;3*1-2;/h10H,6-9H2,1-5H3;2-6H,1H3;3-5,10H,2H2,1H3;1-2H3;1-2H3;1-2H;2H,1H3;1H4
InChIKeyFOZALZYRFINVCX-UHFFFAOYSA-N
XLogP9.95
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one?
The IUPAC name of acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one (CID 143763773) is acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one.
What is the SMILES notation for acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one?
The canonical SMILES for acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one is C.C#C.CC.CC(C)=O.CCc1cccc(F)c1O.CO.COCC(C)(C)CC(C)CCC(C)=O.Cc1cc2cc(F)ccc2cn1.
What is the InChIKey of acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one?
The InChIKey is FOZALZYRFINVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C10H8FN.C8H9FO.C3H6O.C2H6.C2H2.CH4O.CH4/c1-10(6-7-11(2)13)8-12(3,4)9-14-5;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-2-6-4-3-5-7(9)8(6)10;1-3(2)4;3*1-2;/h10H,6-9H2,1-5H3;2-6H,1H3;3-5,10H,2H2,1H3;1-2H3;1-2H3;1-2H;2H,1H3;1H4.
What are the key properties of acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one?
acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one has a molecular weight of 663.93 g/mol, XLogP of 9.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one is sourced from PubChem (CID 143763773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).