cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole

C63H105N5O — CID 160538418

IUPACcumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole
SMILESCC(C)C(C)C.CC(C)N1CCCCC1.CC(C)c1ccccc1.CC(C)n1cccc1.CC(C)n1cccn1.CCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)o1.Cc1ccn(C(C)C)c1
InChIInChI=1S/C11H16.C9H12.C8H13N.C8H17N.C8H12O.C7H11N.C6H10N2.C6H14/c1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-4-8(3)6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6(3)4/h5-9H,4H2,1-3H3;3-8H,1-2H3;4-7H,1-3H3;8H,3-7H2,1-2H3;4-6H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;5-6H,1-4H3
InChIKeyQWLPCGNHCJNXAO-UHFFFAOYSA-N
MW948.57 g/mol
LogP18.98
Rot. Bonds9

About cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole

cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole (PubChem CID 160538418) has the molecular formula C63H105N5O and a molecular weight of 948.57 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole.

Molecular Properties

Compound Namecumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole
PubChem CID160538418
Molecular FormulaC63H105N5O
Molecular Weight948.57 g/mol
Exact Mass947.83
IUPAC Namecumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole
SMILESCC(C)C(C)C.CC(C)N1CCCCC1.CC(C)c1ccccc1.CC(C)n1cccc1.CC(C)n1cccn1.CCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)o1.Cc1ccn(C(C)C)c1
InChIInChI=1S/C11H16.C9H12.C8H13N.C8H17N.C8H12O.C7H11N.C6H10N2.C6H14/c1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-4-8(3)6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6(3)4/h5-9H,4H2,1-3H3;3-8H,1-2H3;4-7H,1-3H3;8H,3-7H2,1-2H3;4-6H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;5-6H,1-4H3
InChIKeyQWLPCGNHCJNXAO-UHFFFAOYSA-N
XLogP18.98
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.57
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole?
The IUPAC name of cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole (CID 160538418) is cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole.
What is the SMILES notation for cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole?
The canonical SMILES for cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole is CC(C)C(C)C.CC(C)N1CCCCC1.CC(C)c1ccccc1.CC(C)n1cccc1.CC(C)n1cccn1.CCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)o1.Cc1ccn(C(C)C)c1.
What is the InChIKey of cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole?
The InChIKey is QWLPCGNHCJNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C9H12.C8H13N.C8H17N.C8H12O.C7H11N.C6H10N2.C6H14/c1-4-10-5-7-11(8-6-10)9(2)3;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-4-8(3)6-9;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-4-7(3)9-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;1-5(2)6(3)4/h5-9H,4H2,1-3H3;3-8H,1-2H3;4-7H,1-3H3;8H,3-7H2,1-2H3;4-6H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;5-6H,1-4H3.
What are the key properties of cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole?
cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole has a molecular weight of 948.57 g/mol, XLogP of 18.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,3-dimethylbutane;1-ethyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylfuran;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpiperidine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole is sourced from PubChem (CID 160538418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).