tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene

C155H271N9O14 — CID 157410213

IUPACtert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene
SMILESC.C#CC.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OC(C)(C)C.CC(C)=O.CC(C)=O.CC1C(=O)c2ccccc2C1=O.CC1C=CC=C1.CC1C=CC=C1.CC1CCCCC1.CC1Oc2ccccc2O1.CN1CCC(=O)C1.CN1CCCCC1.CN1CCNCC1.COC(=O)c1ccccc1.COOC(C)=O.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1cccnc1.Cc1ncncn1.Cn1cccc1
InChIInChI=1S/C11H10.C10H8O2.2C8H8O2.C7H14.C7H8.C6H7N.C6H13N.C6H12O2.2C6H8.C5H12N2.C5H9NO.C5H7N.C4H5N3.C3H6O3.2C3H6O.C3H4.12C2H6.9C2H4.CH4/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-9(11)7-4-2-3-5-8(7)10(6)12;1-6-9-7-4-2-3-5-8(7)10-6;1-10-8(9)7-5-3-2-4-6-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;2*1-6-4-2-3-5-6;1-7-4-2-6-3-5-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6;1-4-6-2-5-3-7-4;1-3(4)6-5-2;2*1-3(2)4;1-3-2;21*1-2;/h2-8H,1H3;2-6H,1H3;2*2-6H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H,1H3;2-6H2,1H3;1-4H3;2*2-6H,1H3;6H,2-5H2,1H3;2-4H2,1H3;2-5H,1H3;2-3H,1H3;1-2H3;2*1-2H3;1H,2H3;12*1-2H3;9*1-2H2;1H4
InChIKeyBOEPIZUJTNULOE-UHFFFAOYSA-N
MW2484.92 g/mol
LogP42.77
Rot. Bonds2

About tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene

tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene (PubChem CID 157410213) has the molecular formula C155H271N9O14 and a molecular weight of 2484.92 g/mol. Its IUPAC name is tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene.

Molecular Properties

Compound Nametert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene
PubChem CID157410213
Molecular FormulaC155H271N9O14
Molecular Weight2484.92 g/mol
Exact Mass2483.08
IUPAC Nametert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene
SMILESC.C#CC.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OC(C)(C)C.CC(C)=O.CC(C)=O.CC1C(=O)c2ccccc2C1=O.CC1C=CC=C1.CC1C=CC=C1.CC1CCCCC1.CC1Oc2ccccc2O1.CN1CCC(=O)C1.CN1CCCCC1.CN1CCNCC1.COC(=O)c1ccccc1.COOC(C)=O.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1cccnc1.Cc1ncncn1.Cn1cccc1
InChIInChI=1S/C11H10.C10H8O2.2C8H8O2.C7H14.C7H8.C6H7N.C6H13N.C6H12O2.2C6H8.C5H12N2.C5H9NO.C5H7N.C4H5N3.C3H6O3.2C3H6O.C3H4.12C2H6.9C2H4.CH4/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-9(11)7-4-2-3-5-8(7)10(6)12;1-6-9-7-4-2-3-5-8(7)10-6;1-10-8(9)7-5-3-2-4-6-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;2*1-6-4-2-3-5-6;1-7-4-2-6-3-5-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6;1-4-6-2-5-3-7-4;1-3(4)6-5-2;2*1-3(2)4;1-3-2;21*1-2;/h2-8H,1H3;2-6H,1H3;2*2-6H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H,1H3;2-6H2,1H3;1-4H3;2*2-6H,1H3;6H,2-5H2,1H3;2-4H2,1H3;2-5H,1H3;2-3H,1H3;1-2H3;2*1-2H3;1H,2H3;12*1-2H3;9*1-2H2;1H4
InChIKeyBOEPIZUJTNULOE-UHFFFAOYSA-N
XLogP42.77
TPSA270.18 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds2
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002484.92
LogP ≤ 542.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene?
The IUPAC name of tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene (CID 157410213) is tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene.
What is the SMILES notation for tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene?
The canonical SMILES for tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene is C.C#CC.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)OC(C)(C)C.CC(C)=O.CC(C)=O.CC1C(=O)c2ccccc2C1=O.CC1C=CC=C1.CC1C=CC=C1.CC1CCCCC1.CC1Oc2ccccc2O1.CN1CCC(=O)C1.CN1CCCCC1.CN1CCNCC1.COC(=O)c1ccccc1.COOC(C)=O.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1cccnc1.Cc1ncncn1.Cn1cccc1.
What is the InChIKey of tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene?
The InChIKey is BOEPIZUJTNULOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C10H8O2.2C8H8O2.C7H14.C7H8.C6H7N.C6H13N.C6H12O2.2C6H8.C5H12N2.C5H9NO.C5H7N.C4H5N3.C3H6O3.2C3H6O.C3H4.12C2H6.9C2H4.CH4/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-6-9(11)7-4-2-3-5-8(7)10(6)12;1-6-9-7-4-2-3-5-8(7)10-6;1-10-8(9)7-5-3-2-4-6-7;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;2*1-6-4-2-3-5-6;1-7-4-2-6-3-5-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6;1-4-6-2-5-3-7-4;1-3(4)6-5-2;2*1-3(2)4;1-3-2;21*1-2;/h2-8H,1H3;2-6H,1H3;2*2-6H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H,1H3;2-6H2,1H3;1-4H3;2*2-6H,1H3;6H,2-5H2,1H3;2-4H2,1H3;2-5H,1H3;2-3H,1H3;1-2H3;2*1-2H3;1H,2H3;12*1-2H3;9*1-2H2;1H4.
What are the key properties of tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene?
tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene has a molecular weight of 2484.92 g/mol, XLogP of 42.77, 2 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;ethane;ethene;methane;methyl benzoate;2-methyl-1,3-benzodioxole;methylcyclohexane;bis(5-methylcyclopenta-1,3-diene);methyl ethaneperoxoate;2-methylindene-1,3-dione;2-methylnaphthalene;1-methylpiperazine;1-methylpiperidine;3-methylpyridine;1-methylpyrrole;1-methylpyrrolidin-3-one;2-methyl-1,3,5-triazine;bis(propan-2-one);prop-1-yne;toluene is sourced from PubChem (CID 157410213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).