cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C176H334N12O5 — CID 162004754

About cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 162004754) has the molecular formula C176H334N12O5 and a molecular weight of 2698.69 g/mol. Its IUPAC name is cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

• Compound Name: cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
• PubChem CID: 162004754
• Molecular Formula: C176H334N12O5
• Molecular Weight: 2698.69 g/mol
• Exact Mass: 2696.63
• IUPAC Name: cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C1CCCCC1C(C)C.CC(=O)C1CCCCC1C(C)C.CC(C)C1CCC(=O)CC1.CC(C)C1CCCCC1.CC(C)C1CCCNC1.CC(C)C1CCNC1.CC(C)C1CCNCC1.CC(C)C1CCOCC1.CC(C)c1ccc2c(c1)CC(=O)CCC2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CCC1CCCCC1C(C)C.Cc1[nH]ncc1C(C)C
• InChI: InChI=1S/C14H18O.2C11H20O.C11H22.C9H16O.C9H18.C9H12.C8H17N.C8H11N.C8H17N.2C8H11N.C8H16O.C7H12N2.2C7H10N2.C7H15N.13C2H6/c1-10(2)12-7-6-11-4-3-5-14(15)9-13(11)8-12;2*1-8(2)10-6-4-5-7-11(10)9(3)12;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)8-3-5-9(10)6-4-8;2*1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-5(2)7-4-8-9-6(7)3;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-3-4-8-5-7;13*1-2/h6-8,10H,3-5,9H2,1-2H3;2*8,10-11H,4-7H2,1-3H3;9-11H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;7-9H,3-6H2,1-2H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;4-5H,1-3H3,(H,8,9);2*3-6H,1-2H3;6-8H,3-5H2,1-2H3;13*1-2H3
• InChIKey: YSRLAINPNIRBNP-UHFFFAOYSA-N
• XLogP: 53.23
• TPSA: 232.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.69
LogP ≤ 5	53.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?

The IUPAC name of cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 162004754) is cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

What is the SMILES notation for cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?

The canonical SMILES for cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C1CCCCC1C(C)C.CC(=O)C1CCCCC1C(C)C.CC(C)C1CCC(=O)CC1.CC(C)C1CCCCC1.CC(C)C1CCCNC1.CC(C)C1CCNC1.CC(C)C1CCNCC1.CC(C)C1CCOCC1.CC(C)c1ccc2c(c1)CC(=O)CCC2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CCC1CCCCC1C(C)C.Cc1[nH]ncc1C(C)C.

What is the InChIKey of cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?

The InChIKey is YSRLAINPNIRBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.2C11H20O.C11H22.C9H16O.C9H18.C9H12.C8H17N.C8H11N.C8H17N.2C8H11N.C8H16O.C7H12N2.2C7H10N2.C7H15N.13C2H6/c1-10(2)12-7-6-11-4-3-5-14(15)9-13(11)8-12;2*1-8(2)10-6-4-5-7-11(10)9(3)12;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)8-3-5-9(10)6-4-8;2*1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-3-5-9-6-4-8;1-5(2)7-4-8-9-6(7)3;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-3-4-8-5-7;13*1-2/h6-8,10H,3-5,9H2,1-2H3;2*8,10-11H,4-7H2,1-3H3;9-11H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-9H,3-6H2,1-2H3;3-7H,1-2H3;7-9H,3-6H2,1-2H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;4-5H,1-3H3,(H,8,9);2*3-6H,1-2H3;6-8H,3-5H2,1-2H3;13*1-2H3.

What are the key properties of cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?

cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 2698.69 g/mol, XLogP of 53.23, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;ethane;1-ethyl-2-propan-2-ylcyclohexane;5-methyl-4-propan-2-yl-1H-pyrazole;propan-2-ylcyclohexane;4-propan-2-ylcyclohexan-1-one;bis(1-(2-propan-2-ylcyclohexyl)ethanone);4-propan-2-yloxane;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;3-propan-2-ylpyrrolidine;3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 162004754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).