benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene

C82H172O9 — CID 159021581

IUPACbenzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene
SMILESC=CCO.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.C6H12O.2C6H6.3C5H10O.C3H6O.4C2H6O.12C2H6/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;3*1-3-5-6-4-2;1-2-3-4;4*1-3-2;12*1-2/h2*2-6H,1H3;3H,1,4-6H2,2H3;2*1-6H;3*3H,1,4-5H2,2H3;2,4H,1,3H2;4*1-2H3;12*1-2H3
InChIKeyJTTOPZBBVQBIRW-UHFFFAOYSA-N
MW1302.27 g/mol
LogP26.12
Rot. Bonds14

About benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene

benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene (PubChem CID 159021581) has the molecular formula C82H172O9 and a molecular weight of 1302.27 g/mol. Its IUPAC name is benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene.

Molecular Properties

Compound Namebenzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene
PubChem CID159021581
Molecular FormulaC82H172O9
Molecular Weight1302.27 g/mol
Exact Mass1301.30
IUPAC Namebenzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene
SMILESC=CCO.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.C6H12O.2C6H6.3C5H10O.C3H6O.4C2H6O.12C2H6/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;3*1-3-5-6-4-2;1-2-3-4;4*1-3-2;12*1-2/h2*2-6H,1H3;3H,1,4-6H2,2H3;2*1-6H;3*3H,1,4-5H2,2H3;2,4H,1,3H2;4*1-2H3;12*1-2H3
InChIKeyJTTOPZBBVQBIRW-UHFFFAOYSA-N
XLogP26.12
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.27
LogP ≤ 526.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 157265170
CID 157265170
benzene;ethane;methoxymethane;propane;toluene
CID 91405943
azane;1-prop-2-enoxypropane
CID 87450499
methane;1-prop-2-enoxypropane
CID 157267338
ethene;propan-1-ol;toluene
CID 20565327
benzene;ethane;formaldehyde;methoxymethane;toluene
CID 161142261
hex-1-ene;toluene
CID 22480689
2-(2-hydroxyethoxy)ethanol;toluene
CID 157148794
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane
CID 159120641
azane;ethanol;toluene
CID 131739211
ethanol;toluene;trihydrochloride
CID 175328160

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene?
The IUPAC name of benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene (CID 159021581) is benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene.
What is the SMILES notation for benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene?
The canonical SMILES for benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene is C=CCO.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene?
The InChIKey is JTTOPZBBVQBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.C6H12O.2C6H6.3C5H10O.C3H6O.4C2H6O.12C2H6/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;2*1-2-4-6-5-3-1;3*1-3-5-6-4-2;1-2-3-4;4*1-3-2;12*1-2/h2*2-6H,1H3;3H,1,4-6H2,2H3;2*1-6H;3*3H,1,4-5H2,2H3;2,4H,1,3H2;4*1-2H3;12*1-2H3.
What are the key properties of benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene?
benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene has a molecular weight of 1302.27 g/mol, XLogP of 26.12, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene is sourced from PubChem (CID 159021581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).