ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene

C28H50O4 — CID 157069050

IUPACethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene
SMILESC.C.C=C(C)C(=O)OCC.CCC.CCO.CCOc1ccccc1.Cc1ccccc1
InChIInChI=1S/C8H10O.C7H8.C6H10O2.C3H8.C2H6O.2CH4/c1-2-9-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3;1-3-2;1-2-3;;/h3-7H,2H2,1H3;2-6H,1H3;2,4H2,1,3H3;3H2,1-2H3;3H,2H2,1H3;2*1H4
InChIKeyACFDFDTXOVHNSB-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.89
Rot. Bonds4

About ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene

ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene (PubChem CID 157069050) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene.

Molecular Properties

Compound Nameethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene
PubChem CID157069050
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Nameethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene
SMILESC.C.C=C(C)C(=O)OCC.CCC.CCO.CCOc1ccccc1.Cc1ccccc1
InChIInChI=1S/C8H10O.C7H8.C6H10O2.C3H8.C2H6O.2CH4/c1-2-9-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3;1-3-2;1-2-3;;/h3-7H,2H2,1H3;2-6H,1H3;2,4H2,1,3H3;3H2,1-2H3;3H,2H2,1H3;2*1H4
InChIKeyACFDFDTXOVHNSB-UHFFFAOYSA-N
XLogP7.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
ethyl 2-methylprop-2-enoate;methane
CID 159235789
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene
CID 161455652
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene?
The IUPAC name of ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene (CID 157069050) is ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene.
What is the SMILES notation for ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene?
The canonical SMILES for ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene is C.C.C=C(C)C(=O)OCC.CCC.CCO.CCOc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene?
The InChIKey is ACFDFDTXOVHNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H8.C6H10O2.C3H8.C2H6O.2CH4/c1-2-9-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-8-6(7)5(2)3;1-3-2;1-2-3;;/h3-7H,2H2,1H3;2-6H,1H3;2,4H2,1,3H3;3H2,1-2H3;3H,2H2,1H3;2*1H4.
What are the key properties of ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene?
ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene has a molecular weight of 450.70 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethoxybenzene;ethyl 2-methylprop-2-enoate;methane;propane;toluene is sourced from PubChem (CID 157069050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).