cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine

C71H125N3O3 — CID 158293718

IUPACcumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccncc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccoc1.COC(=O)CCC(C)C
InChIInChI=1S/C9H13N.2C9H12.2C8H11N.C7H14O2.C7H10O.7C2H6/c1-8(2)7-9-3-5-10-6-4-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)4-5-7(8)9-3;1-6(2)7-3-4-8-5-7;7*1-2/h3-6,8H,7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;6H,4-5H2,1-3H3;3-6H,1-2H3;7*1-2H3
InChIKeyGLQVKFAVZVPRNO-UHFFFAOYSA-N
MW1068.80 g/mol
LogP23.49
Rot. Bonds10

About cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine

cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 158293718) has the molecular formula C71H125N3O3 and a molecular weight of 1068.80 g/mol. Its IUPAC name is cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine
PubChem CID158293718
Molecular FormulaC71H125N3O3
Molecular Weight1068.80 g/mol
Exact Mass1067.97
IUPAC Namecumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccncc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccoc1.COC(=O)CCC(C)C
InChIInChI=1S/C9H13N.2C9H12.2C8H11N.C7H14O2.C7H10O.7C2H6/c1-8(2)7-9-3-5-10-6-4-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)4-5-7(8)9-3;1-6(2)7-3-4-8-5-7;7*1-2/h3-6,8H,7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;6H,4-5H2,1-3H3;3-6H,1-2H3;7*1-2H3
InChIKeyGLQVKFAVZVPRNO-UHFFFAOYSA-N
XLogP23.49
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.80
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 158293718) is cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine is CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccncc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccoc1.COC(=O)CCC(C)C.
What is the InChIKey of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is GLQVKFAVZVPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.2C9H12.2C8H11N.C7H14O2.C7H10O.7C2H6/c1-8(2)7-9-3-5-10-6-4-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)4-5-7(8)9-3;1-6(2)7-3-4-8-5-7;7*1-2/h3-6,8H,7H2,1-2H3;2*3-8H,1-2H3;2*3-7H,1-2H3;6H,4-5H2,1-3H3;3-6H,1-2H3;7*1-2H3.
What are the key properties of cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 1068.80 g/mol, XLogP of 23.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methyl 4-methylpentanoate;4-(2-methylpropyl)pyridine;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 158293718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).