2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane

C31H70F3NO3 — CID 157382495

IUPAC2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane
SMILESC.C#CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(F)(F)F.COC.C[N+](=O)[O-].Cc1ccccc1
InChIInChI=1S/C7H8.C5H12.C3H4.C2H3F3.C2H6O.5C2H6.CH3NO2.CH4/c1-7-5-3-2-4-6-7;1-5(2,3)4;1-3-2;1-2(3,4)5;1-3-2;5*1-2;1-2(3)4;/h2-6H,1H3;1-4H3;1H,2H3;1H3;1-2H3;5*1-2H3;1H3;1H4
InChIKeyBLAXMVPPYFBUSE-UHFFFAOYSA-N
MW561.90 g/mol
LogP12.18
Rot. Bonds

About 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane

2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane (PubChem CID 157382495) has the molecular formula C31H70F3NO3 and a molecular weight of 561.90 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane
PubChem CID157382495
Molecular FormulaC31H70F3NO3
Molecular Weight561.90 g/mol
Exact Mass561.53
IUPAC Name2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane
SMILESC.C#CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(F)(F)F.COC.C[N+](=O)[O-].Cc1ccccc1
InChIInChI=1S/C7H8.C5H12.C3H4.C2H3F3.C2H6O.5C2H6.CH3NO2.CH4/c1-7-5-3-2-4-6-7;1-5(2,3)4;1-3-2;1-2(3,4)5;1-3-2;5*1-2;1-2(3)4;/h2-6H,1H3;1-4H3;1H,2H3;1H3;1-2H3;5*1-2H3;1H3;1H4
InChIKeyBLAXMVPPYFBUSE-UHFFFAOYSA-N
XLogP12.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane?
The IUPAC name of 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane (CID 157382495) is 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane.
What is the SMILES notation for 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane?
The canonical SMILES for 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane is C.C#CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(F)(F)F.COC.C[N+](=O)[O-].Cc1ccccc1.
What is the InChIKey of 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane?
The InChIKey is BLAXMVPPYFBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H12.C3H4.C2H3F3.C2H6O.5C2H6.CH3NO2.CH4/c1-7-5-3-2-4-6-7;1-5(2,3)4;1-3-2;1-2(3,4)5;1-3-2;5*1-2;1-2(3)4;/h2-6H,1H3;1-4H3;1H,2H3;1H3;1-2H3;5*1-2H3;1H3;1H4.
What are the key properties of 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane?
2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane has a molecular weight of 561.90 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;methane;methoxymethane;nitromethane;prop-1-yne;toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 157382495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).